prompt string | completion string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCCCCC/C=C\CCCCCCCC(=O)O</SMILES>
- BBB permeability label: permeable
- PMID: 5119254
- Source index: 155444
- Source record ID: 155444
- Species: rat
- Supporting evidence: T... | (A) | train | 51ee0d3c231b66724a38a7c1df7235a1dd83ba8f57e5a3be7a61c4a7e51848a2 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:94967810c06ef62e021127294361e7b606c9deed0fc4272d1e57920907d66e3b | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:94967810c06ef62e021127294361e7b606c9deed0fc4272d1e57920907d66e3b | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZQPPMHVWECSIRJ-KTKRTIGZSA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | CCCCCCCC/C=C\CCCCCCCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=5119254",
"source_index=155444",
"source_record_id=155444",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.094595 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZQPPMHVWECSIRJ-KTKRTIGZSA-N | c1ccc(COc2cccn3ccnc23)cc1 | parent:ZQPPMHVWECSIRJ-KTKRTIGZSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12</SMILES>
- BBB permeability label: permeable
- Extra details: Verification based on measurements in the medial basal hypothalamus and preoptic ... | (A) | train | 2659406d213f86d548e0b455827cbbf16df63b9b359db4f210ee02edc4e7e1ee | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:fd770e5c41451e286ba8656b65e30e163151b7adc148d6b8937a242a7b9586ba | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:fd770e5c41451e286ba8656b65e30e163151b7adc148d6b8937a242a7b9586ba | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZQSIJRDFPHDXIC-UHFFFAOYSA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=16998908",
"source_index=199044",
"source_record_id=199044",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.08642 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZQSIJRDFPHDXIC-UHFFFAOYSA-N | c1ccc(COc2cccn3ccnc23)cc1 | O=c1c(-c2ccccc2)coc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2</SMILES>
- BBB permeability label: permeable
- Extra details: BBB permeability was inferred from the dose-dependent increase of ACh... | (A) | train | eef260ae5864c46c54b47c789c0c102d26f872b71d96bd21457d7312987be8e7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:d4a9fbc3eec14e94ba1fff4baa93b5c3245d2c5a2cf8a6a5f02bb8b2a678528b | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:d4a9fbc3eec14e94ba1fff4baa93b5c3245d2c5a2cf8a6a5f02bb8b2a678528b | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZRJBHWIHUMBLCN-YQEJDHNASA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=10609549",
"source_index=258121",
"source_record_id=258121",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.076087 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | ZRJBHWIHUMBLCN-YQEJDHNASA-N | c1ccc(COc2cccn3ccnc23)cc1 | C=C1C2C=CCC1c1ccc(=O)[nH]c1C2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Clc1cccc(Cl)c1NC1=NCCN1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 3021557
- Source index: 218873
- Source record ID: 218873
- Species: rat
- Supporting evidenc... | (B) | train | 514c36577d9ef6ca29c2d6de4bb6fb9fccdd82e95da7ceab25ae74fbb5b3eb95 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:71f23c558114752e0c98301508a80f9eef4f341dc0c20eaf9f8dcbb462982751 | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:71f23c558114752e0c98301508a80f9eef4f341dc0c20eaf9f8dcbb462982751 | MITNUFZPBQIMAT-QFIPXVFZSA-N | GJSURZIOUXUGAL-UHFFFAOYSA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | Clc1cccc(Cl)c1NC1=NCCN1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=3021557",
"source_index=218873",
"source_record_id=218873",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.088608 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | GJSURZIOUXUGAL-UHFFFAOYSA-N | c1ccc(COc2cccn3ccnc23)cc1 | c1ccc(NC2=NCCN2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(OC)c(OC)cc1CCN</SMILES>
- BBB permeability label: impermeable
- PMID: 69244
- Source index: 74558
- Source record ID: 74558
- Species: rat
- Supporting evidence: In the c... | (B) | train | cb7e8275f60992a99865bd76d4d45322fc4cd5ee3106f139b7cf877da9b03e7a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:60a6567f95a562b6aedea382f5227314094c2e5b3c323328d9789643535a7346 | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:60a6567f95a562b6aedea382f5227314094c2e5b3c323328d9789643535a7346 | MITNUFZPBQIMAT-QFIPXVFZSA-N | GKATTZLSNLYADI-UHFFFAOYSA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | COc1cc(OC)c(OC)cc1CCN | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=69244",
"source_index=74558",
"source_record_id=74558",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.126761 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | GKATTZLSNLYADI-UHFFFAOYSA-N | c1ccc(COc2cccn3ccnc23)cc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>[99Tc]</SMILES>
- BBB permeability label: low_permeability
- Extra details: The authors used an intracranial cannula to deliver 99mTc directly to the brain to bypass the issue o... | (B) | train | b5204b6c3e00b5b68b2b7253559c1db3045449a6a1a0f189646655b97cc838dd | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:02d3c2d37ea28b9e0a41c176a04ba3ef0f9cf4bc7d20cb606c3d767c7d32eb44 | bbb_martins:ece4d71df8ecd02aa66ad4c934e3a3e5e8a351d70e73128ed91e8dd2c1ac0776 | bbb_martins:02d3c2d37ea28b9e0a41c176a04ba3ef0f9cf4bc7d20cb606c3d767c7d32eb44 | MITNUFZPBQIMAT-QFIPXVFZSA-N | GKLVYJBZJHMRIY-OUBTZVSYSA-N | CC[C@](C)(N)CNC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(C)cn12 | [99Tc] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36717917",
"source_index=152657",
"source_record_id=152657",
"species=rats"
] | [
"pmid=26194790",
"source_index=189784",
"source_record_id=189784",
"species=rat"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","rat","no_reported_external_condition"] | MITNUFZPBQIMAT-QFIPXVFZSA-N | GKLVYJBZJHMRIY-OUBTZVSYSA-N | c1ccc(COc2cccn3ccnc23)cc1 | parent:GKLVYJBZJHMRIY-OUBTZVSYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C</SMILES>
- BBB permeability label: permeable
- Extra details: Reported to accumulate in the brain tissue.
- PMID: 24366062
-... | (A) | train | 12f2c94a2ce4fb595bda0dc4a765322a543d0e7c2946fbda4de69708e2b17bb3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:38007d015448aa2189a725c2da1d48199112d21322d66ddc07cc0abf3f70d544 | bbb_martins:6c18a46e661548505815010a16c7627489e59e35d4cd16c5535a303cbf73a0dc | bbb_martins:38007d015448aa2189a725c2da1d48199112d21322d66ddc07cc0abf3f70d544 | bbb_martins:6c18a46e661548505815010a16c7627489e59e35d4cd16c5535a303cbf73a0dc | HAWSQZCWOQZXHI-FQEVSTJZSA-N | JRNJGNRNGUZCTF-SEYXRHQNSA-N | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=25512618",
"source_index=236894",
"source_record_id=236894"
] | [
"pmid=24366062",
"source_index=290936",
"source_record_id=290936"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.047059 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | HAWSQZCWOQZXHI-FQEVSTJZSA-N | JRNJGNRNGUZCTF-SEYXRHQNSA-N | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | parent:JRNJGNRNGUZCTF-SEYXRHQNSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCC(S)(S)S(=O)(=O)[O-]</SMILES>
- BBB permeability label: poor_penetration
- Extra details: due to its water-soluble nature
- PMID: 37947615
- Source index: 149182
- Source reco... | (B) | train | 266f265fb74c7824f30b6679a047b87b6795c2c9b36d0d9e79110f62200e5514 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:38007d015448aa2189a725c2da1d48199112d21322d66ddc07cc0abf3f70d544 | bbb_martins:364e507c52493b2064d6e413939b316c66ff506ff8377b6c94d3da55ae754f04 | bbb_martins:38007d015448aa2189a725c2da1d48199112d21322d66ddc07cc0abf3f70d544 | bbb_martins:364e507c52493b2064d6e413939b316c66ff506ff8377b6c94d3da55ae754f04 | HAWSQZCWOQZXHI-FQEVSTJZSA-N | GKJQHSSYBJHANH-UHFFFAOYSA-N | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | CCC(S)(S)S(=O)(=O)[O-] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=25512618",
"source_index=236894",
"source_record_id=236894"
] | [
"pmid=37947615",
"source_index=149182",
"source_record_id=149182"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.074627 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | HAWSQZCWOQZXHI-FQEVSTJZSA-N | GKJQHSSYBJHANH-UHFFFAOYSA-N | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | parent:GKJQHSSYBJHANH-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Nc1ccc(C(=O)/C=C/c2ccc(O)c(F)c2)cc1</SMILES>
- Assay model: PreADMET server
- BBB permeability label: poor_penetration
- Endpoint: c.brain/c.blood
- Known source measurement: 0.... | (A) | train | b633f242b4ba3664098e6402371cfe9a4e9ef4a934c363d0f59dff081d757c73 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:41540279c5476ac9b7a55d7425dd07fce31b674f1a5b09c2df4c3e682db83387 | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:41540279c5476ac9b7a55d7425dd07fce31b674f1a5b09c2df4c3e682db83387 | NJTYOAHMFCPZLI-GFJGGNKHSA-N | QWJXDTYHPFQUHG-LREOWRDNSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | Nc1ccc(C(=O)/C=C/c2ccc(O)c(F)c2)cc1 | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=PreADMET server",
"endpoint_name=c.brain/c.blood",
"pmid=32515470",
"source_index=194884",
"source_record_id=194884"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.898 | 0.32 | 0.578 | 2.155937 | {
"nontransfer": 0.2109795121015352,
"transfer": 0.7890204878984648
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 0.578 | 0.268097 | 0.78902 | 2.155937 | 0.78902 | 0.21098 | mixed_v9_record_level | 1 | true | 0.012195 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | QWJXDTYHPFQUHG-LREOWRDNSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | O=C(C=Cc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3": 0.32... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C</SMILES>
- Assay model: ADMET and QSAR analysis
- Endpoint: BBB
- Known source measurement:... | (A) | train | d61829df68dad3a6be9517af2197e1a612fa7c62ea60d1ba68d4f59f23eeb2c9 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:a8ca9802cc219bdb70e0e95c402042b86bd561af7005cdba0892f34d9be85fa2 | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:a8ca9802cc219bdb70e0e95c402042b86bd561af7005cdba0892f34d9be85fa2 | NJTYOAHMFCPZLI-GFJGGNKHSA-N | JOCIRBSYAYKMEF-YDPPSCFKSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)CC[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC[C@]13C | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=ADMET and QSAR analysis",
"endpoint_name=BBB",
"pmid=36999133",
"source_index=148900",
"source_record_id=148900"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.898 | 0.668 | 0.23 | 2.155937 | {
"nontransfer": 0.05053758981936596,
"transfer": 0.949462410180634
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 0.23 | 0.106682 | 0.949462 | 2.155937 | 0.949462 | 0.050538 | mixed_v9_record_level | 1 | true | 0.151899 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | JOCIRBSYAYKMEF-YDPPSCFKSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | C1CCC2CCC3C(=C2C1)CCC1C2CCCCC2CCC31 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.668",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.668,
"aggregate_max": 0.668,
"aggregate_q1": 0.668,
"aggregate_q3": ... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1c2ccccc2C(Cc2ccccc2)N1Cc1ccc(F)cc1</SMILES>
- Assay model: predicted
- BBB permeability label: permeable
- Endpoint: Cbrain/Cblood
- Known source measurement: 0.64
- PMID: 3... | (A) | train | 6ece5e8c97aa43b53bad4fc646d021c0b04d3d72932da49d3645f7fb1d9e9a13 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:03d8af481a31025bd36660f0dfcb6057c5ef536df71faf1fa37388b920617c2b | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:03d8af481a31025bd36660f0dfcb6057c5ef536df71faf1fa37388b920617c2b | NJTYOAHMFCPZLI-GFJGGNKHSA-N | NXTGDRWUMZWAMD-UHFFFAOYSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | O=C1c2ccccc2C(Cc2ccccc2)N1Cc1ccc(F)cc1 | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=predicted",
"endpoint_name=Cbrain/Cblood",
"pmid=37664198",
"source_index=90353",
"source_record_id=90353"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.898 | 0.64 | 0.258 | 2.155937 | {
"nontransfer": 0.057145862025397065,
"transfer": 0.9428541379746029
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 0.258 | 0.11967 | 0.942854 | 2.155937 | 0.942854 | 0.057146 | mixed_v9_record_level | 1 | true | 0.02381 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | NXTGDRWUMZWAMD-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | O=C1c2ccccc2C(Cc2ccccc2)N1Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.64",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.64,
"aggregate_max": 0.64,
"aggregate_q1": 0.64,
"aggregate_q3": 0.64... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)c1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1</SMILES>
- Assay model: Pre-ADMET online server
- BBB permeability label: good_penetration
- Endpoint: c.brain/c.blood
- Extra details: The... | (B) | train | 136f842764806ad831c810bc3f2de74e23c7434dbe33db9cb1c605428d469cb7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:e44bac048c59a80e1e47ec37ab2cc78ff256dfba05c83db0e4f35f605fb63ec8 | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:e44bac048c59a80e1e47ec37ab2cc78ff256dfba05c83db0e4f35f605fb63ec8 | NJTYOAHMFCPZLI-GFJGGNKHSA-N | MLHBEXVQWODHDJ-UHFFFAOYSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | CC(=O)c1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1 | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=Pre-ADMET online server",
"endpoint_name=c.brain/c.blood",
"pmid=28599239",
"source_index=54201",
"source_record_id=54201"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.898 | 2.0643 | 1.1663 | 2.155937 | {
"nontransfer": 0.8037205985985514,
"transfer": 0.19627940140144856
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 1.1663 | 0.540971 | 0.196279 | 2.155937 | 0.196279 | 0.803721 | mixed_v9_record_level | 0 | true | 0.036585 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | MLHBEXVQWODHDJ-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | c1ccc(-c2ccnc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.0643",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.0643,
"aggregate_max": 2.0643,
"aggregate_q1": 2.0643,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1CCc2ccccc2N1</SMILES>
- Assay model: PreADME
- Endpoint: Cbrain/Cblood
- Extra details: Predicted using theoretical calculation.
- Known source measurement: 2.07
- PMID: 365... | (B) | train | 1e3c09d494db7c5d21fd091fb7e2634c955782b362c3f7567e3d7f3780a4681a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:fc1488344ff495a8ab232cf2192d3763ec23e5d1a1dd88a593586328bd1934c2 | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:fc1488344ff495a8ab232cf2192d3763ec23e5d1a1dd88a593586328bd1934c2 | NJTYOAHMFCPZLI-GFJGGNKHSA-N | TZOYXRMEFDYWDQ-UHFFFAOYSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | O=C1CCc2ccccc2N1 | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=PreADME",
"endpoint_name=Cbrain/Cblood",
"pmid=36500206",
"source_index=30466",
"source_record_id=30466"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.898 | 2.07 | 1.172 | 2.155937 | {
"nontransfer": 0.8078579276174563,
"transfer": 0.19214207238254366
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 1.172 | 0.543615 | 0.192142 | 2.155937 | 0.192142 | 0.807858 | mixed_v9_record_level | 0 | true | 0.028986 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | TZOYXRMEFDYWDQ-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | O=C1CCc2ccccc2N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.07",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.07,
"aggregate_max": 2.07,
"aggregate_q1": 2.07,
"aggregate_q3": 2.07... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(OC)c(C=C2/C(=N/Nc3nc(C)c(/N=N/c4ccc(Cl)cc4)s3)c3ccccc3/C2=N\Nc2nc(C)c(/N=N/c3ccc(Cl)cc3)s2)c1</SMILES>
- Assay model: in silico prediction
- BBB permeability label: impe... | (B) | train | 53c2f52e6a335d6ed8f100aa495fbac8351777db9a48c77cd2ec273f2d5c62ed | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:f7ab043293b682e95748a88f2fc89f41d8ffa78fa6b5440c04933607f1e3f51a | bbb_martins:9a00008fed8d0e44b1e5760ef0ea976a80a4e395130bce7d12524d920776a1df | bbb_martins:f7ab043293b682e95748a88f2fc89f41d8ffa78fa6b5440c04933607f1e3f51a | NJTYOAHMFCPZLI-GFJGGNKHSA-N | OTLRIHMLQIQGFF-JOZVEAESSA-N | C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO | COc1ccc(OC)c(C=C2/C(=N/Nc3nc(C)c(/N=N/c4ccc(Cl)cc4)s3)c3ccccc3/C2=N\Nc2nc(C)c(/N=N/c3ccc(Cl)cc3)s2)c1 | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=preADMET",
"endpoint_name=C.brain/C.blood",
"pmid=26111591",
"source_index=173398",
"source_record_id=173398"
] | [
"assay_model=in silico prediction",
"endpoint_name=BBB",
"pmid=39592765",
"source_index=234228",
"source_record_id=234228"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.898 | 0 | 0.898 | 2.155937 | {
"nontransfer": 0.5412167810798371,
"transfer": 0.45878321892016294
} | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | brain_to_blood_ratio | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "brain_to_blood_ratio",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"brain_to_blood_ratio\",\"ratio\",\"__unknown__\",\"in silico prediction\",\"__unk... | 0.898 | 0.416524 | 0.458783 | 2.155937 | 0.458783 | 0.541217 | mixed_v9_record_level | 0 | false | 0.009174 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","brain_to_blood_ratio","ratio","__unknown__","in silico prediction","__unknown__","no_reported_external_condition"] | NJTYOAHMFCPZLI-GFJGGNKHSA-N | OTLRIHMLQIQGFF-JOZVEAESSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | C(=C1C(=NNc2ncc(N=Nc3ccccc3)s2)c2ccccc2C1=NNc1ncc(N=Nc2ccccc2)s1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.898",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.898,
"aggregate_max": 0.898,
"aggregate_q1": 0.898,
"aggregate_q3": ... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 11041318
- Source index: 135011
- Source record ID: 135011
- Supporting evidenc... | (B) | train | 333290a3db646b0662ce17a04a852b2462f82235c8bf1cb04a658b9571bf8113 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:80046cddb5518ffdcde59b438715244a9d3c36b54cacf5418bd3c75a525a5f36 | bbb_martins:c0f14495575870dfa594cea08f4d285e7c2a10dbe2c229e09c486767248acc56 | bbb_martins:80046cddb5518ffdcde59b438715244a9d3c36b54cacf5418bd3c75a525a5f36 | bbb_martins:c0f14495575870dfa594cea08f4d285e7c2a10dbe2c229e09c486767248acc56 | YYLKKYCXAOBSRM-JXMROGBWSA-N | KQKPFRSPSRPDEB-UHFFFAOYSA-N | O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1 | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=31035676",
"source_index=87842",
"source_record_id=87842"
] | [
"pmid=11041318",
"source_index=135011",
"source_record_id=135011"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.089744 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | YYLKKYCXAOBSRM-JXMROGBWSA-N | KQKPFRSPSRPDEB-UHFFFAOYSA-N | O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1 | c1ccc2[nH]ccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-]</SMILES>
- BBB permeability label: poor_penetration
- Extra details: The minimal crossing of the BBB is attributed to the molec... | (B) | train | 07596355e7140a3bd0d7ab1ea71e72b80b62f833f58fe5d9776bf4d660736c9e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:5c5a51b6e599a76d0c30d3ef0ce174625ac09d07fb1935337e0c20fa66dbb08d | bbb_martins:7ac1660e97c796fcc666addd77bcbe7639e1e92a7883f79731a3d36bbb2fa455 | bbb_martins:5c5a51b6e599a76d0c30d3ef0ce174625ac09d07fb1935337e0c20fa66dbb08d | bbb_martins:7ac1660e97c796fcc666addd77bcbe7639e1e92a7883f79731a3d36bbb2fa455 | KJKIIUAXZGLUND-IZUXQIBKSA-N | IETNQMQGIDTKHZ-UHFFFAOYSA-N | C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12 | C[N+]12CCC(CC1)C(OCC(O)(c1ccccc1)C1CCCC1)C2.[Br-] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=22211693",
"source_index=300950",
"source_record_id=300950"
] | [
"pmid=19395213",
"source_index=236429",
"source_record_id=236429"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.114943 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | KJKIIUAXZGLUND-IZUXQIBKSA-N | IETNQMQGIDTKHZ-UHFFFAOYSA-N | C=C1CCCCC1=CC=C1CCCC2CCCC12 | c1ccc(C(COC2C[NH+]3CCC2CC3)C2CCCC2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O</SMILES>
- Assay system: Calcein-AM assay in VLB and PBCEC cells
- Confi... | (A) | train | 27713ce2ad2b7116a86e5912ca0ad2977a30808107a3742a22b19a0f288399dc | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b001cb7ae2f3e9bef25817503af1e80f3a773d44b95925923767eb3b72e1ec72 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b001cb7ae2f3e9bef25817503af1e80f3a773d44b95925923767eb3b72e1ec72 | GAOBZQMITCXOQU-UHFFFAOYSA-N | IAWGZKRQDHPFCZ-OBHGTAHRSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in VLB and PBCEC cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_31",
"global_identifier=SMILES:1546995",
"paragraph_idx=51",
"pmid=16773534",
"source_record_id=ext_31",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.089888 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | IAWGZKRQDHPFCZ-OBHGTAHRSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibiti... | (A) | train | 406872b1f98c9e776c2735334189548e2875ae2d0522e040bdc4b88a423ad8b4 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2057d0c3a00e3db3a704926a2c1b8ed9701eb9e5c9d788d18bb0e733785f6fa2 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2057d0c3a00e3db3a704926a2c1b8ed9701eb9e5c9d788d18bb0e733785f6fa2 | GAOBZQMITCXOQU-UHFFFAOYSA-N | IYOQRDPWABOLLS-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_24",
"global_identifier=SMILES:5955880",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_24",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.435484 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | IYOQRDPWABOLLS-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccc1C(=O)Nc1ccc(O)cc1)c1ccc(Cl)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- Extra d... | (A) | train | 5597d3450c3217da78e9d07b55b05730b84de700d76380f03cac716dfd479bff | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:04a8074b3699ff47a9b0f5b52d3f2f1f143c207e86501e9ae2ff0af13919e850 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:04a8074b3699ff47a9b0f5b52d3f2f1f143c207e86501e9ae2ff0af13919e850 | GAOBZQMITCXOQU-UHFFFAOYSA-N | JCDOCWREUUGQDX-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=C(Nc1ccccc1C(=O)Nc1ccc(O)cc1)c1ccc(Cl)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_52",
"global_identifier=SMILES:19705680",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_52",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.659574 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | JCDOCWREUUGQDX-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
... | (A) | train | 42380b9689b4a3e6c8e5b92b1801d4f67a93d8b5b2562ed24b56d840819c367d | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b5fd8bf86007e1c2862ffb94c9d106cd8449a67700a308d8081563e3b1840b22 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b5fd8bf86007e1c2862ffb94c9d106cd8449a67700a308d8081563e3b1840b22 | GAOBZQMITCXOQU-UHFFFAOYSA-N | JVJZLESCUFSWSH-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | COCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_60",
"global_identifier=SMILES:10120972",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_60",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.483333 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | JVJZLESCUFSWSH-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12</SMILES>
- Assay system: Calcein-AM assay in VLB and PBCEC cells
- Con... | (A) | train | 9a30396e6ea53d3c80a00a7dfb2dc7cbc1d35c207e6c038055aa4b161c40d4df | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5d188524d0a732149aa4693e8e621865cb873d5c19201746a2baf129eb5215ce | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5d188524d0a732149aa4693e8e621865cb873d5c19201746a2baf129eb5215ce | GAOBZQMITCXOQU-UHFFFAOYSA-N | NBGQZFQREPIKMG-PONOSELZSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in VLB and PBCEC cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_32",
"global_identifier=SMILES:13138451",
"paragraph_idx=51",
"pmid=16773534",
"source_record_id=ext_32",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.068182 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | NBGQZFQREPIKMG-PONOSELZSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- Extra d... | (A) | train | b0b9159671d25c4a415bdcbd5d8333c65806f53f55ae1b9687fba20a39abbbeb | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:741516a16827d70e1fee20ee628f53eb9d5c6613b459f6e0e4324b5045d07a3e | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:741516a16827d70e1fee20ee628f53eb9d5c6613b459f6e0e4324b5045d07a3e | GAOBZQMITCXOQU-UHFFFAOYSA-N | OBHZKLMMGCQBOS-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_54",
"global_identifier=SMILES:14746113",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_54",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.666667 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | OBHZKLMMGCQBOS-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- ... | (A) | train | 91f6bf0158c832a9b0072a1f0be3c3607035274f68a602f193d226c4e7523213 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ea81249882efd9824f0ae94de9768070a3684db4be8a522063fbf6f6c6a95572 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ea81249882efd9824f0ae94de9768070a3684db4be8a522063fbf6f6c6a95572 | GAOBZQMITCXOQU-UHFFFAOYSA-N | OWHNELUSRSIXLC-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_28",
"global_identifier=SMILES:19705810",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_28",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.454545 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | OWHNELUSRSIXLC-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(C(F)(F)F)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- Extr... | (A) | train | 501ebb5a504b273acc80edb82c3cdfca6d044c984a51bcb04ad03a2a7a9dacd9 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:1e9bf72006782126a5b591e927e5f899ee8490fb67632d7d9dc7858f5a3228b8 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:1e9bf72006782126a5b591e927e5f899ee8490fb67632d7d9dc7858f5a3228b8 | GAOBZQMITCXOQU-UHFFFAOYSA-N | QCCJJRNUXROERF-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(C(F)(F)F)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_64",
"global_identifier=SMILES:19705804",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_64",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.471698 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | QCCJJRNUXROERF-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibitio... | (A) | train | 2b12d209deff1f8b16d387665864cb40782857289f22ecf9d29149004011f313 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:e5b86e13052fb84ede1a0296ea3074880e410ae0ad0c5506c4fc6524008cec17 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:e5b86e13052fb84ede1a0296ea3074880e410ae0ad0c5506c4fc6524008cec17 | GAOBZQMITCXOQU-UHFFFAOYSA-N | QHRMIEFFIJFLGM-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_26",
"global_identifier=SMILES:19705554",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_26",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.448276 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | QHRMIEFFIJFLGM-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibitio... | (A) | train | b75f855b0c13145d0c7b5e3e5b09af706eec7374a363d41834f51b894d854061 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2e5928613ded1f83965421b5d5c31edb110cdcabae045ba09cfa6cd2fa777481 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2e5928613ded1f83965421b5d5c31edb110cdcabae045ba09cfa6cd2fa777481 | GAOBZQMITCXOQU-UHFFFAOYSA-N | QZLUSKQMDIJWBZ-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_20",
"global_identifier=SMILES:11694523",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_20",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.526316 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | QZLUSKQMDIJWBZ-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)OCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_in... | (A) | train | 6cb65896fffcf51c0e47230b4b410af4b2c719f8d327e70d7f8b98fb9f1d265c | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:022a44d0827bf7b5bff209898cb084fc1a38851c411508efc3db393ee17d0040 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:022a44d0827bf7b5bff209898cb084fc1a38851c411508efc3db393ee17d0040 | GAOBZQMITCXOQU-UHFFFAOYSA-N | WPJZLAUNTWUINB-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CC(=O)OCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_18",
"global_identifier=SMILES:1516404",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_18",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.424242 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | WPJZLAUNTWUINB-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(C)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibi... | (A) | train | 7d7cb7eeb6e84cb4cad5e5047999675f950aeb59117591025390859ac5f39118 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:bd14fda3c8ad9f393309dfa4d6a2949bb766082018544a56e1ad082d8f148ef6 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:bd14fda3c8ad9f393309dfa4d6a2949bb766082018544a56e1ad082d8f148ef6 | GAOBZQMITCXOQU-UHFFFAOYSA-N | XGTWWZIDYQTZOJ-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CN(C)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_36",
"global_identifier=SMILES:8460648",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_36",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.45 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | XGTWWZIDYQTZOJ-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O</SMILES>
- Assay system: Calcein-AM assay in VLB and PBCEC cell... | (A) | train | 002911a2f1795cc4581ba811257b7a059ce8b1457f846ddda59cb25eefa36c27 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:4648e1987d0c123fb30209e46019a7e671adf4562c115da1eef6632404ce2b26 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:4648e1987d0c123fb30209e46019a7e671adf4562c115da1eef6632404ce2b26 | GAOBZQMITCXOQU-UHFFFAOYSA-N | YJBVHJIKNLBFDX-MQURJEHKSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in VLB and PBCEC cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_33",
"global_identifier=SMILES:1546997",
"paragraph_idx=51",
"pmid=16773534",
"source_record_id=ext_33",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.087912 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | YJBVHJIKNLBFDX-MQURJEHKSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- Extra de... | (A) | train | e7883707dc29b70bb8bb4ebc455b7083c519a50e74a98afeee9d0d146b79937f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2394d1858c21b09727a775f7dac21da4d6fdb92ed79cfa90def852e14e9002bf | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:2394d1858c21b09727a775f7dac21da4d6fdb92ed79cfa90def852e14e9002bf | GAOBZQMITCXOQU-UHFFFAOYSA-N | ZCHGTBQLRYKPHI-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_56",
"global_identifier=SMILES:14746109",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_56",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.5625 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | ZCHGTBQLRYKPHI-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_i... | (A) | train | f1817e5fc55dd1073509f2f394e35a71580bc6ecd7399399895d06ac5d962a83 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b785abfe8e21532df4aedf2e97af4784695115f8a391a2cfd05d186cc4fe1773 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b785abfe8e21532df4aedf2e97af4784695115f8a391a2cfd05d186cc4fe1773 | GAOBZQMITCXOQU-UHFFFAOYSA-N | BSJWJWKMDZKYGN-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_32",
"global_identifier=SMILES:18013797",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_32",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.42623 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | BSJWJWKMDZKYGN-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1</SMILES>
- Assay system: Calcein-AM assay in VLB and PBCEC cells
- Confidence... | (A) | train | d75eac993253db6ef89f25ff6b1eb6d976fa27539f2fa3678992fe05e0f63cad | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5d33511bad3a23b81bd5255ee5a7dfe6ba9ce5e741f413daefa94139995818a3 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5d33511bad3a23b81bd5255ee5a7dfe6ba9ce5e741f413daefa94139995818a3 | GAOBZQMITCXOQU-UHFFFAOYSA-N | BZXULBWGROURAF-IKNLXHIFSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in VLB and PBCEC cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_30",
"global_identifier=SMILES:3638001",
"paragraph_idx=51",
"pmid=16773534",
"source_record_id=ext_30",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.069767 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | BZXULBWGROURAF-IKNLXHIFSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibit... | (A) | train | a00bae127bf3f4a41f7b67bfd0fcb4c43918d3b1e56d06c0023cc79dbcee2e3e | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5b1f2ffc424323c462b53c28e4998beb068529b2aae8dfe65800fe847e3b9fee | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:5b1f2ffc424323c462b53c28e4998beb068529b2aae8dfe65800fe847e3b9fee | GAOBZQMITCXOQU-UHFFFAOYSA-N | CVMPSGXHKUEOAQ-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | COCCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_16",
"global_identifier=SMILES:10120973",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_16",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.467742 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | CVMPSGXHKUEOAQ-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhib... | (A) | train | 5db9f971dd608bc6b1fcf7229185e9091c3650dee5c154b578f5043e407c799b | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:e0628dbdb2323e04b40eb215c19e0f061c6b90d37b3d299a35d4576e60bce08d | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:e0628dbdb2323e04b40eb215c19e0f061c6b90d37b3d299a35d4576e60bce08d | GAOBZQMITCXOQU-UHFFFAOYSA-N | FFZYYMBDNZXQBC-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | NC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_30",
"global_identifier=SMILES:17610406",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_30",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.473684 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | FFZYYMBDNZXQBC-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Nc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1</SMILES>
- Assay system: calcein AM assay in A2780 Adr cells
- Confidence: 0.95
- Evidence type: pharmacological_inhibition
- Extra detai... | (A) | train | 5d0415cf6b8a5d7ee91b16076a9851a6b8421d8c5f1a510bf6d4b66c5976221a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b0f935f2f577001c5b62ca9c2e444a5a5b8ae844bba1384098f603bde18949af | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b0f935f2f577001c5b62ca9c2e444a5a5b8ae844bba1384098f603bde18949af | GAOBZQMITCXOQU-UHFFFAOYSA-N | HOWZUDJSUHXXQO-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Nc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_49",
"global_identifier=SMILES:18186192",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_49",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.490196 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | HOWZUDJSUHXXQO-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</SMILES>
- Assay system: calcein-AM assay in VLB cells... | (B) | train | 238b4051db12dbd08c4d078880546f936c3529519de6da0b532db72a89d8898f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ed6e264424bf9a44b36177f7d3206f6ccb1c5ed8f0245993058c9050d98a7128 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ed6e264424bf9a44b36177f7d3206f6ccb1c5ed8f0245993058c9050d98a7128 | GAOBZQMITCXOQU-UHFFFAOYSA-N | IKGXIBQEEMLURG-NVPNHPEKSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB cells and PBCEC cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_16",
"global_identifier=SMILES:12962496",
"paragraph_idx=30",
"pmid=15551196",
"source_record_id=ext_16",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.094737 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | IKGXIBQEEMLURG-NVPNHPEKSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cccc(Nc2ccccc2C(=O)OCCN2CCOCC2)c1C</SMILES>
- Assay system: Calcein-AM assay in Caco-2 cells
- Confidence: 0.8
- Evidence type: pharmacological_inhibition
- Extra details: Ca... | (B) | train | 25b9a112ad65b9fdb07b42f0fbae3691d3ad4e42ec49a03b565818a9cf452af3 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:cb62b4661ee6d2f011290a6d777df536d0f0b0a6658b7e5a53d643a7a3b83f85 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:cb62b4661ee6d2f011290a6d777df536d0f0b0a6658b7e5a53d643a7a3b83f85 | GAOBZQMITCXOQU-UHFFFAOYSA-N | MVZXLEORQHNHAM-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1cccc(Nc2ccccc2C(=O)OCCN2CCOCC2)c1C | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in Caco-2 cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_12",
"global_identifier=SMILES:15239077",
"paragraph_idx=73",
"pmid=15906166",
"source_record_id=ext_12",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.216216 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | MVZXLEORQHNHAM-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(OCCN1CCOCC1)c1ccccc1Nc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12</SMILES>
- Assay system: calcein-AM assay in VLB cells and PBCEC cells
- Confidence: 0.8
- Evi... | (B) | train | 0d80595a53eb6f70034d05d78adcb4bf84d520b37d2ae2fee5438bb9aaa6542c | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:aab28b2a7dadbb1351968579fd9ae81cadbfbadbf865db0521cf0c325dab50ab | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:aab28b2a7dadbb1351968579fd9ae81cadbfbadbf865db0521cf0c325dab50ab | GAOBZQMITCXOQU-UHFFFAOYSA-N | OVSQVDMCBVZWGM-DTGCRPNFSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB cells and PBCEC cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_17",
"global_identifier=SMILES:21547967",
"paragraph_idx=30",
"pmid=15551196",
"source_record_id=ext_17",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.090909 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | OVSQVDMCBVZWGM-DTGCRPNFSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O</SMILES>
- Assay system: G-185 fibroblast cells expressing hMDR1, calcein AM assay, 15 min incubation at 37°C, 1 µM calcein... | (B) | train | ab7eecdb94dc8fa119606d85d18d63bc2bdb957e37b1badeaeba4b8126a2c6da | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:8ae5d0064caa2f982763c18250c6e9024f3adf336c591781f74ae8221018dda9 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:8ae5d0064caa2f982763c18250c6e9024f3adf336c591781f74ae8221018dda9 | GAOBZQMITCXOQU-UHFFFAOYSA-N | QBLVXTMPLLWZDE-OALUTQOASA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=G-185 fibroblast cells expressing hMDR1, calcein AM assay, 15 min incubation at 37°C, 1 µM calcein AM, graded concentrations",
"confidence=0.9",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_4",
"global_identifier=SMILES:14062287",
"paragraph_idx=0",
"pmid=11376603",
"so... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.153846 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | QBLVXTMPLLWZDE-OALUTQOASA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(CCc1ccccc1)N1CCc2ccccc2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1</SMILES>
- Assay system: calcein-AM assay in VLB and PBCEC cells
- Confidence: 0.85
- Evidence type: pharmacological_inhibition
- Extra detail... | (B) | train | 9880959a224521b7eb22d43e587723114e632978ecefae5ee8499e3ce34357f6 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:1046df71271224aa9602ec3678171d7fb0978096b1210a9f75daf2aa168b095f | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:1046df71271224aa9602ec3678171d7fb0978096b1210a9f75daf2aa168b095f | GAOBZQMITCXOQU-UHFFFAOYSA-N | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB and PBCEC cells",
"confidence=0.85",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_9",
"global_identifier=SMILES:9057698",
"paragraph_idx=29",
"pmid=15551196",
"source_record_id=ext_9",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.112676 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | RTHCYVBBDHJXIQ-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | c1ccc(COc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12</SMILES>
- Assay system: calcein-AM assay in VLB cells and PBCEC cells
- Confidence: 0.8
- Evidence... | (B) | train | 5bcd38aaa6fd6c423857174ae13c92a368cf4addd98d62d2a0267732b0849e94 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:86d9022db1245a2adaeece739161252eb4d697ac0abbac77069454b7842d520d | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:86d9022db1245a2adaeece739161252eb4d697ac0abbac77069454b7842d520d | GAOBZQMITCXOQU-UHFFFAOYSA-N | YUSWMAULDXZHPY-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB cells and PBCEC cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_18",
"global_identifier=SMILES:21580877",
"paragraph_idx=30",
"pmid=15551196",
"source_record_id=ext_18",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.08642 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | YUSWMAULDXZHPY-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1</SMILES>
- Assay system: calcein-AM assay in CHO-APP and SK-N-SH cells
- Confidence: 0.95
- Evidence type: p... | (B) | train | fd6e729a977be8129f32a3138ae50723d2e6dc6a022637fbc8dfd2aef6bb6665 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ca0de398645a8d5c15f93d95bc75a6686d6530cd7fb9d349298fb9caeaba413c | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ca0de398645a8d5c15f93d95bc75a6686d6530cd7fb9d349298fb9caeaba413c | GAOBZQMITCXOQU-UHFFFAOYSA-N | ZBBHBTPTTSWHBA-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in CHO-APP and SK-N-SH cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_35",
"global_identifier=SMILES:9280970",
"paragraph_idx=74",
"perturbation=nicardipine",
"pmid=33383667",
"source_record_id=ext_35",
"transporter_identifi... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.16092 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | ZBBHBTPTTSWHBA-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=C(OCCNCc1ccccc1)C1=CNC=CC1c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65</SMILES>
- Assay system: calcein-AM assay in VLB cells and PBCEC cells
- Confidence: 0.8
- Evidenc... | (B) | train | c64c2218705ca97aa3c83706c16a30e2f7440d8a7e9e2a234d52a670266b725e | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b6dd9e2251c65161ef7f14df46231da128be45923b3f8ab22db42995883953c7 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:b6dd9e2251c65161ef7f14df46231da128be45923b3f8ab22db42995883953c7 | GAOBZQMITCXOQU-UHFFFAOYSA-N | BTXNYTINYBABQR-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB cells and PBCEC cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_15",
"global_identifier=SMILES:14059305",
"paragraph_idx=30",
"pmid=15551196",
"source_record_id=ext_15",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.101695 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | BTXNYTINYBABQR-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=c1c2cccc3c4cccc5c(=O)c6cccc7c8cccc1c8c(c23)c(c54)c67 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(C)CCc1c[nH]c2ccccc12</SMILES>
- Assay system: G-185 fibroblast cells expressing hMDR1, calcein AM assay, 15 min incubation at 37°C, 1 µM calcein AM, graded concentrations
- C... | (B) | train | d971c5722036db0b570f7c92cd4d0d908ab89011bd363345264e762c5b6db6e7 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ce96abc3be5001b619d45acabce9142c7c39fdd2b51d50dfa34634a3cb2da40c | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ce96abc3be5001b619d45acabce9142c7c39fdd2b51d50dfa34634a3cb2da40c | GAOBZQMITCXOQU-UHFFFAOYSA-N | DMULVCHRPCFFGV-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | CN(C)CCc1c[nH]c2ccccc12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=G-185 fibroblast cells expressing hMDR1, calcein AM assay, 15 min incubation at 37°C, 1 µM calcein AM, graded concentrations",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:8368138",
"paragraph_idx=0",
"pmid=11376603",
"so... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.109375 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | DMULVCHRPCFFGV-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | c1ccc2[nH]ccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1c(-c2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12</SMILES>
- Assay system: calcein-AM assay in VLB cells and PBCEC cells
- Confidence: 0.8
- Evidence t... | (B) | train | aed4eb1cc7a256e1fd23be9f30e08df3e1d66ffe9ea75abaa39d681d14be4b3d | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ec7b95eb89351af741d6d9b81efcc77d7e0ac926eb822c87e7b82361c1d2c2ea | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:ec7b95eb89351af741d6d9b81efcc77d7e0ac926eb822c87e7b82361c1d2c2ea | GAOBZQMITCXOQU-UHFFFAOYSA-N | DOPQYNBOAIAFJS-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | O=c1c(-c2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=calcein-AM assay in VLB cells and PBCEC cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_19",
"global_identifier=SMILES:21532158",
"paragraph_idx=30",
"pmid=15551196",
"source_record_id=ext_19",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.102941 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | DOPQYNBOAIAFJS-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | O=c1c(-c2c(-c3ccccc3)oc3ccccc3c2=O)c(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cl</SMILES>
- Assay system: Calcein-AM assay in Caco-2 cells
- Confidence: 0.8
- Evidence type: pharmacological_inhibition
- Extra details: Calcein a... | (B) | train | f857be4d29c495e36005dd40f508d4908524cb6b7833449bb1dda262053e8877 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:7bcb9ccd6440e0d22f054a445e269f3b6f57eb0af0166285d340c143855d66e2 | bbb_martins:9434542bc963ed84ee8c06150d014c4905a7ee595492b2035d4dbda450730128 | bbb_martins:7bcb9ccd6440e0d22f054a445e269f3b6f57eb0af0166285d340c143855d66e2 | GAOBZQMITCXOQU-UHFFFAOYSA-N | HYYBABOKPJLUIN-UHFFFAOYSA-N | COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC | Cc1cccc(Nc2ccccc2C(=O)O)c1C.Cl | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=calcein AM assay in A2780 Adr cells",
"confidence=0.95",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_42",
"global_identifier=SMILES:11206617",
"paragraph_idx=13",
"pmid=25735648",
"source_record_id=ext_42",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Calcein-AM assay in Caco-2 cells",
"confidence=0.8",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_14",
"global_identifier=SMILES:15239003",
"paragraph_idx=73",
"pmid=15906166",
"source_record_id=ext_14",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.263158 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","pharmacological_inhibition","calcein am assay","__unknown__"] | GAOBZQMITCXOQU-UHFFFAOYSA-N | HYYBABOKPJLUIN-UHFFFAOYSA-N | O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccccc1 | c1ccc(Nc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1NC(C(=O)[O-])CS1</SMILES>
- BBB permeability label: permeable
- PMID: 23964640
- Source index: 85921
- Source record ID: 85921
- Species: zebrafish
- Supporting evidence: 2-... | (A) | train | 8154cfa3aaf971406b77ca667946344ac2c823853007a6fed1de03fc7e1c1005 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:349340aa6ac03b613ec5cb152833bcb6e17624316533fc6204ba352f7c033deb | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:349340aa6ac03b613ec5cb152833bcb6e17624316533fc6204ba352f7c033deb | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BMLMGCPTLHPWPY-UHFFFAOYSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | O=C1NC(C(=O)[O-])CS1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=23964640",
"source_index=85921",
"source_record_id=85921",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.034483 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BMLMGCPTLHPWPY-UHFFFAOYSA-N | c1ccc(CCNCc2ccccc2)cc1 | O=C1NCCS1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1</SMILES>
- BBB permeability label: permeable
- Extra details: Statement citing Song et al. (2015) to justify intraperitonea... | (A) | train | 2b70bdbca57289bdabad3d0e5f38f893b0b5e4f05ad0131e45a74fb86d88c9fc | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:3b681eee55169744a61f229b9598ac5da9ce5208f9aa848b6f83b1a423dd854d | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:3b681eee55169744a61f229b9598ac5da9ce5208f9aa848b6f83b1a423dd854d | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BUZAJRPLUGXRAB-UHFFFAOYSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=34045945",
"source_index=188735",
"source_record_id=188735",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.084337 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BUZAJRPLUGXRAB-UHFFFAOYSA-N | c1ccc(CCNCc2ccccc2)cc1 | O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2</SMILES>
- BBB permeability label: permeable
- Extra details: The ability of T-2 ... | (A) | train | cfc37552aafb65d720787541b421382a3a8412c7883dcd1ac41d1eb080bc94fd | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:f01609a5d2623e932cd02473726b88df237e09116bda74397533c84551b6927f | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:f01609a5d2623e932cd02473726b88df237e09116bda74397533c84551b6927f | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BXFOFFBJRFZBQZ-QYWOHJEZSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=39453200",
"source_index=228171",
"source_record_id=228171",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.053763 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | BXFOFFBJRFZBQZ-QYWOHJEZSA-N | c1ccc(CCNCc2ccccc2)cc1 | C1=CC2OC3CCC(C2CC1)C31CO1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1</SMILES>
- BBB permeability label: impermeable
- Extra details: Described as a peripheral active compound.
- PMI... | (B) | train | 4cbaad1acdba00c4fae1395621cf5ec6548787e815bdc23467147e7f6811e9a0 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:977c046e67cb9f0baec0911d73190126accc1f3836c0c102e1abec82a8b31eb6 | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:977c046e67cb9f0baec0911d73190126accc1f3836c0c102e1abec82a8b31eb6 | MRYZIIGADMIFRJ-UHFFFAOYSA-N | OYYDSUSKLWTMMQ-JKHIJQBDSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=31850734",
"source_index=105447",
"source_record_id=105447",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.085714 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | OYYDSUSKLWTMMQ-JKHIJQBDSA-N | c1ccc(CCNCc2ccccc2)cc1 | O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(c1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3]</SMILES>
- BBB permeability label: impermeable
- Extra details: Described as an extracellular contrast agent.
- ... | (B) | train | 3f782d9313e823f82e673169eb0cf83a7d92032861f45dbc44b2111857fafd58 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:cd8cfd16510d2f74f120577241bd760f3466a705cc88c1a606e1a4f57a53d2a0 | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:cd8cfd16510d2f74f120577241bd760f3466a705cc88c1a606e1a4f57a53d2a0 | MRYZIIGADMIFRJ-UHFFFAOYSA-N | QPCDCPDFJACHGM-UHFFFAOYSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=20139016",
"source_index=256124",
"source_record_id=256124",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.019231 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | QPCDCPDFJACHGM-UHFFFAOYSA-N | c1ccc(CCNCc2ccccc2)cc1 | parent:QPCDCPDFJACHGM-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O</SMILES>
- BBB p... | (B) | train | 16cf79390273d05e29611b40086caf158a8f6eac6ff9c4630fb13ce87da89789 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:974fef14206aaffe2d0daa095fde918062dbc6618428661963e4c7c452c56d20 | bbb_martins:e4a7ca2d34679095ac754961ad7f169eaabbe2c5949a2983bff5fd0234a01883 | bbb_martins:974fef14206aaffe2d0daa095fde918062dbc6618428661963e4c7c452c56d20 | MRYZIIGADMIFRJ-UHFFFAOYSA-N | RCINICONZNJXQF-MZXODVADSA-N | COc1ccc(CCNCc2ccccc2Br)c(OC)c1.Cl | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35671176",
"source_index=200436",
"source_record_id=200436",
"species=zebrafish"
] | [
"pmid=29262670",
"source_index=286856",
"source_record_id=286856",
"species=zebrafish"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.078261 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","zebrafish","no_reported_external_condition"] | MRYZIIGADMIFRJ-UHFFFAOYSA-N | RCINICONZNJXQF-MZXODVADSA-N | c1ccc(CCNCc2ccccc2)cc1 | O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12</SMILES>
- BBB permeability label: permeable
- PMID: 30689289
- Source index: 301609
- Sou... | (A) | train | 11bcaa2ed78fe41057e048bd50716f69346c2b29d29597a8898d9b1baa82b5db | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:24c8b80af5437317bd0c13d3deca7a46da7d8cdaa9200df6866c0be47a765a00 | bbb_martins:bce68e5158561875f478fac9e7ac72277a14dec57a0bf2ba9390a1192c37385a | bbb_martins:24c8b80af5437317bd0c13d3deca7a46da7d8cdaa9200df6866c0be47a765a00 | bbb_martins:bce68e5158561875f478fac9e7ac72277a14dec57a0bf2ba9390a1192c37385a | SNKFFCBZYFGCQN-VWUOOIFGSA-N | PLBHSZGDDKCEHR-LFYFAGGJSA-N | O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=22683428",
"source_index=227580",
"source_record_id=227580"
] | [
"pmid=30689289",
"source_index=301609",
"source_record_id=301609"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.09434 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | SNKFFCBZYFGCQN-VWUOOIFGSA-N | PLBHSZGDDKCEHR-LFYFAGGJSA-N | O=C(C=Cc1cccc2c1C(C(=O)OCCc1ccccc1)C(c1ccccc1)O2)OCCc1ccccc1 | O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1</SMILES>
- BBB permeability label: permeable
- PMID: 21931860
- Source index: 150942
- Source record ID: 150942
- Supporting evide... | (A) | train | 09a1dcc44a8ba8485c019b3ac4efddcd0add8d316e9b877a0cd0115db7ea3cb9 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:24c8b80af5437317bd0c13d3deca7a46da7d8cdaa9200df6866c0be47a765a00 | bbb_martins:322b7ffc56abc69b5625047fe3570eb98c0fb2ff8dd28a26509ee942bc11a21d | bbb_martins:24c8b80af5437317bd0c13d3deca7a46da7d8cdaa9200df6866c0be47a765a00 | bbb_martins:322b7ffc56abc69b5625047fe3570eb98c0fb2ff8dd28a26509ee942bc11a21d | SNKFFCBZYFGCQN-VWUOOIFGSA-N | PLDUPXSUYLZYBN-UHFFFAOYSA-N | O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=22683428",
"source_index=227580",
"source_record_id=227580"
] | [
"pmid=21931860",
"source_index=150942",
"source_record_id=150942"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.084211 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | SNKFFCBZYFGCQN-VWUOOIFGSA-N | PLDUPXSUYLZYBN-UHFFFAOYSA-N | O=C(C=Cc1cccc2c1C(C(=O)OCCc1ccccc1)C(c1ccccc1)O2)OCCc1ccccc1 | c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(N=C1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1C(Cl)Cn1cccc1-2</SMILES>
- Assay model: in silico
- BBB permeability label: permeable
- Endpoint: LogBB
- Known source measurement: 0.10
... | (A) | train | 048f3f79043f72601cd5a441e717093aa4794c78cb2b76989e5abea051331848 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:280fb0ac2a16abd8585103c0d3e0bfd5759eebc8053525a24c552a9268b8da2e | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:280fb0ac2a16abd8585103c0d3e0bfd5759eebc8053525a24c552a9268b8da2e | GWSSLAIMYRVJSW-UHFFFAOYSA-N | CFQWIMLSXJVRIE-UHFFFAOYSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | O=C(N=C1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1C(Cl)Cn1cccc1-2 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=LogBB",
"pmid=28675787",
"source_index=138297",
"source_record_id=138297"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.06 | 0.1 | 0.04 | 0.877745 | {
"nontransfer": 0.028078069315832788,
"transfer": 0.9719219306841672
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 0.04 | 0.045571 | 0.971922 | 0.877745 | 0.971922 | 0.028078 | mixed_v9_record_level | 1 | true | 0.098592 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | CFQWIMLSXJVRIE-UHFFFAOYSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | O=C(N=C1CCCCC1)c1nn(-c2ccccc2)c2c1CCn1cccc1-2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.10",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.1,
"aggregate_max": 0.1,
"aggregate_q1": 0.1,
"aggregate_q3": 0.1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32</SMILES>
- Assay model: in silico
- BBB permeability label: poor_penetration
- Endpoint: Lo... | (A) | train | a494829d5969c99ade8d1c00712c14d733010732a5445adfdfadb78316dcf99d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:db001cc2c59f72adc9b96dbaade054769cdf2acfdf0e84a0516361d8dfc28cf4 | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:db001cc2c59f72adc9b96dbaade054769cdf2acfdf0e84a0516361d8dfc28cf4 | GWSSLAIMYRVJSW-UHFFFAOYSA-N | CXBGOBGJHGGWIE-ACSXSLCXSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=LogBB",
"pmid=40370100",
"source_index=228521",
"source_record_id=228521"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.06 | 0.261 | 0.201 | 0.877745 | {
"nontransfer": 0.15315846534027378,
"transfer": 0.8468415346597262
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 0.201 | 0.228996 | 0.846842 | 0.877745 | 0.846842 | 0.153158 | mixed_v9_record_level | 1 | true | 0.0625 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | CXBGOBGJHGGWIE-ACSXSLCXSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.261",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.261,
"aggregate_max": 0.261,
"aggregate_q1": 0.261,
"aggregate_q3": ... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1</SMILES>
- Assay model: in silico
- Endpoint: LogBB (blood brain ba... | (A) | train | 68908636d7d8d9b63a72f058baf6b2919061ffd2baa27d3f0bf2d2d12d3984b4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:1fcd41d90ceff697e1c4bf52a8cbff5184bc6480afd048834176d2b74e582463 | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:1fcd41d90ceff697e1c4bf52a8cbff5184bc6480afd048834176d2b74e582463 | GWSSLAIMYRVJSW-UHFFFAOYSA-N | QWAXKHKRTORLEM-UGJKXSETSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=LogBB (blood brain barrier)",
"pmid=30680529",
"source_index=232850",
"source_record_id=232850"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.06 | 0.18 | 0.12 | 0.877745 | {
"nontransfer": 0.06705331612915677,
"transfer": 0.9329466838708432
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 0.12 | 0.136714 | 0.932947 | 0.877745 | 0.932947 | 0.067053 | mixed_v9_record_level | 1 | true | 0.098901 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | QWAXKHKRTORLEM-UGJKXSETSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | O=C(CNC(=O)c1ccc2ccccc2n1)NC(CCN1CCC2CCCCC2C1)Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.18",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.18,
"aggregate_max": 0.18,
"aggregate_q1": 0.18,
"aggregate_q3": 0.18... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</SMILES>
- Assay model: in silico
- BBB permeability label: high_permeability
- Endpoint: QPl... | (B) | train | f455141cbfd13d31602e43ee186a45d41607fae244653dc2eceaac6b451defd0 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:5bad155ddd267f80a68dba48fdcbda4de2f0e4ca4db11a0cbeb330606f02b857 | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:5bad155ddd267f80a68dba48fdcbda4de2f0e4ca4db11a0cbeb330606f02b857 | GWSSLAIMYRVJSW-UHFFFAOYSA-N | AIBOHNYYKWYQMM-MXBSLTGDSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=QPlogBB",
"pmid=36741891",
"source_index=216977",
"source_record_id=216977"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.06 | 2.199 | 2.139 | 0.877745 | {
"nontransfer": 0.9999999985752518,
"transfer": 1.424748244140064e-9
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 2.139 | 2.436927 | 0 | 0.877745 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.054545 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | AIBOHNYYKWYQMM-MXBSLTGDSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | C1=CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.199",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.199,
"aggregate_max": 2.199,
"aggregate_q1": 2.199,
"aggregate_q3": ... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCOCc1ccc(O)c(OC)c1</SMILES>
- Assay model: in silico
- Endpoint: log BBB partition coefficient
- Known source measurement: -0.79
- PMID: 31460070
- Source index: 115573
- Sou... | (B) | train | b0c67e50f3655f9cbf2c3e7dd26c273d220e524a0abcd1c4af926dcfebedc643 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:ff7b58aae5ca372e3dc264ac1c65f4d25ff1b9cc5feec359c75392d5ccd1e958 | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:ff7b58aae5ca372e3dc264ac1c65f4d25ff1b9cc5feec359c75392d5ccd1e958 | GWSSLAIMYRVJSW-UHFFFAOYSA-N | VLDFMKOUUQYFGF-UHFFFAOYSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | CCCCOCc1ccc(O)c(OC)c1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=log BBB partition coefficient",
"pmid=31460070",
"source_index=115573",
"source_record_id=115573"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.06 | -0.79 | 0.85 | 0.877745 | {
"nontransfer": 0.9966112795973224,
"transfer": 0.0033887204026775996
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 0.85 | 0.968391 | 0.003389 | 0.877745 | 0.003389 | 0.996611 | mixed_v9_record_level | 0 | true | 0.038462 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | VLDFMKOUUQYFGF-UHFFFAOYSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-0.79",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -0.79,
"aggregate_max": -0.79,
"aggregate_q1": -0.79,
"aggregate_q3": ... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O</SMILES>
- Assay model: in silico
- Endpoint: log BB
- Known source measurement: -0.562
- PMID: 34485722
- Source index: 44167
... | (B) | train | f7fad93862459d46cd7b443b6e6eb7ea16a545c06ab6ae4dbe46395cd2bb2d3f | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:c1fcd418bed15b6da9e5f9793eabfc3f7aabdd0b84d3c952210889b57f60de79 | bbb_martins:6eca2bdd9a92b9ac558e829e314f6a56076b061fa1b78b4d889fa5348a2ae85e | bbb_martins:c1fcd418bed15b6da9e5f9793eabfc3f7aabdd0b84d3c952210889b57f60de79 | GWSSLAIMYRVJSW-UHFFFAOYSA-N | VFLDPWHFBUODDF-FCXRPNKRSA-N | Clc1nc(NC2CCCC2)nc(NC2CCCC2)n1 | COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico",
"endpoint_name=log BBB",
"pmid=25093448",
"source_index=227566",
"source_record_id=227566"
] | [
"assay_model=in silico",
"endpoint_name=log BB",
"pmid=34485722",
"source_index=44167",
"source_record_id=44167"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.06 | -0.562 | 0.622 | 0.877745 | {
"nontransfer": 0.9563258535715494,
"transfer": 0.04367414642845057
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico\",\"__unknown__\",\"no_reported_external_con... | 0.622 | 0.708634 | 0.043674 | 0.877745 | 0.043674 | 0.956326 | mixed_v9_record_level | 0 | true | 0.039216 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico","__unknown__","no_reported_external_condition"] | GWSSLAIMYRVJSW-UHFFFAOYSA-N | VFLDPWHFBUODDF-FCXRPNKRSA-N | c1nc(NC2CCCC2)nc(NC2CCCC2)n1 | O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.06",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.06,
"aggregate_max": 0.06,
"aggregate_q1": 0.06,
"aggregate_q3": 0.06... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-0.562",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -0.562,
"aggregate_max": -0.562,
"aggregate_q1": -0.562,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1</SMILES>
- BBB permeability label: permeable
- PMID: 28461162
- Source index: 119558
- Source record ID: 11955... | (A) | train | 35d03c8218bf01349bc837e5c5a8d546f153337a208cafc85b4ebe83e4577c22 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:56488cd849d10f2ac0f40176dc27674d3ecbcd8befe258b188d12d6909711ff9 | bbb_martins:e913ce5baa06506ade7cbdb5a74bb2b6f29532482fe941ac8fde6bdb3f6974d4 | bbb_martins:56488cd849d10f2ac0f40176dc27674d3ecbcd8befe258b188d12d6909711ff9 | bbb_martins:e913ce5baa06506ade7cbdb5a74bb2b6f29532482fe941ac8fde6bdb3f6974d4 | LQBVNQSMGBZMKD-UHFFFAOYSA-N | LKDLANDMNIFZOI-IJMQKCTASA-N | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36266325",
"source_index=96285",
"source_record_id=96285"
] | [
"pmid=28461162",
"source_index=119558",
"source_record_id=119558"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.090226 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | LQBVNQSMGBZMKD-UHFFFAOYSA-N | LKDLANDMNIFZOI-IJMQKCTASA-N | O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1 | C1=C2CCCCC2C2CCC3C(CCC34CO4)C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)C[C@H](N)C(=O)O</SMILES>
- BBB permeability label: poor_penetration
- BBB transport label: efflux_substrate
- Extra details: Identified as a P-gp substrate in the pharmacok... | (B) | train | 1201f32c1cc9dbbbc8af87a116d6ac10399d7c910f9ab18dc73552f019d33ed2 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:56488cd849d10f2ac0f40176dc27674d3ecbcd8befe258b188d12d6909711ff9 | bbb_martins:5bb0c46936aa4b1856337dec806eb031049f7fc37b964d85ebb81255afa28e42 | bbb_martins:56488cd849d10f2ac0f40176dc27674d3ecbcd8befe258b188d12d6909711ff9 | bbb_martins:5bb0c46936aa4b1856337dec806eb031049f7fc37b964d85ebb81255afa28e42 | LQBVNQSMGBZMKD-UHFFFAOYSA-N | ROHFNLRQFUQHCH-YFKPBYRVSA-N | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | CC(C)C[C@H](N)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36266325",
"source_index=96285",
"source_record_id=96285"
] | [
"pmid=38234713",
"source_index=172594",
"source_record_id=172594"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.042017 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | LQBVNQSMGBZMKD-UHFFFAOYSA-N | ROHFNLRQFUQHCH-YFKPBYRVSA-N | O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(CC3=C(c4ccccc4)CCCC3)CC2)cc1Oc1cnc2[nH]ccc2c1 | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(CO)ccc1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 0.64
- PMID: 32214193
- Source index: 111420
- Source record ID: 111420
- Supporting evi... | (A) | train | 4e90adc328bef1f668fb2c63a79ac8a5783e419bc9b5faa435868bb5fbaf1a5e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:14f2f03acebc939b863b6930c2cf29e9c4d459bee9ea982bd026f188820f6223 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:14f2f03acebc939b863b6930c2cf29e9c4d459bee9ea982bd026f188820f6223 | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZENOXNGFMSCLLL-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(CO)ccc1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111420",
"source_record_id=111420",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.32 | 0.64 | 0.32 | 2.084873 | {
"nontransfer": 0.07833882111430124,
"transfer": 0.9216611788856988
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 0.32 | 0.153487 | 0.921661 | 2.084873 | 0.921661 | 0.078339 | mixed_v9_record_level | 1 | true | 0.384615 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZENOXNGFMSCLLL-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.64",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.64,
"aggregate_max": 0.64,
"aggregate_q1": 0.64,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc(OC)c1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 0.28
- PMID: 32214193
- Source index: 111414
- So... | (A) | train | 803f7947c13dcb0cc2496ca084a2bee777337052b211f259c3e93c7ff3587def | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:69c42a4aa38a323fbd5ceadae1048e8e9de87b3e7ff41d2a6460a4a795d2bdc5 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:69c42a4aa38a323fbd5ceadae1048e8e9de87b3e7ff41d2a6460a4a795d2bdc5 | PZIDPPUQPLILNV-UHFFFAOYSA-N | IZNMTTGYGFHTQC-UMRGIRLGSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc(OC)c1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111414",
"source_record_id=111414",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.32 | 0.28 | 0.04 | 2.084873 | {
"nontransfer": 0.02170769289450425,
"transfer": 0.9782923071054958
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 0.04 | 0.019186 | 0.978292 | 2.084873 | 0.978292 | 0.021708 | mixed_v9_record_level | 1 | true | 0.265625 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | IZNMTTGYGFHTQC-UMRGIRLGSA-N | c1ccccc1 | c1ccc(C2Cc3ccccc3O2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.28",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.28,
"aggregate_max": 0.28,
"aggregate_q1": 0.28,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc(CC=C)c(O)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 0.32
- PMID: 32214193
- Source index: 111431
- Source record ID: 111431
- Supp... | (A) | train | 5e3eaf9a182c7730ad3e06809a4fd44345d53b695c3e8a264a366025a30156fc | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:d40add2806935b67ee32e4cf2d2d433242f399ee9538c22b368443b405b5bd32 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:d40add2806935b67ee32e4cf2d2d433242f399ee9538c22b368443b405b5bd32 | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCNBIOPRVAKIOE-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc(CC=C)c(O)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111431",
"source_record_id=111431",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 0.32 | 0.32 | 0 | 2.084873 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 0 | 0 | 0.982014 | 2.084873 | 0.982014 | 0.017986 | mixed_v9_record_level | 1 | true | 0.475 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCNBIOPRVAKIOE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(C=O)ccc1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 6.15
- PMID: 32214193
- Source index: 111416
- Source record ID: 111416
- Supporting ev... | (B) | train | 190d8802c3935d4fd7bbcb6b72ae814ef0dc1ae9441c65c5340a7e789b956046 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:ef3fcb64a7dedde4babd1dcd5e990af1e1d6f5523d116523159b236df4fcb73c | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:ef3fcb64a7dedde4babd1dcd5e990af1e1d6f5523d116523159b236df4fcb73c | PZIDPPUQPLILNV-UHFFFAOYSA-N | MWOOGOJBHIARFG-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(C=O)ccc1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111416",
"source_record_id=111416",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.32 | 6.15 | 5.83 | 2.084873 | {
"nontransfer": 0.9999999999608388,
"transfer": 3.916127230210995e-11
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 5.83 | 2.796333 | 0 | 2.084873 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.27907 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | MWOOGOJBHIARFG-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.15",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.15,
"aggregate_max": 6.15,
"aggregate_q1": 6.15,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C/c1ccc(OC)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 1.29
- PMID: 32214193
- Source index: 111424
- Source record ID: 111424
- Support... | (B) | train | 1244f844c8a37a92d96d015d8e5a954c4e674650c00de42b32583e09bfb4e27d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:194316ae0e26f0d8394db7f1a92ea5ba02a825d23b7c43e04547e8e812d21fdf | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:194316ae0e26f0d8394db7f1a92ea5ba02a825d23b7c43e04547e8e812d21fdf | PZIDPPUQPLILNV-UHFFFAOYSA-N | NNWHUJCUHAELCL-SNAWJCMRSA-N | C=CCOc1ccc(CC=C)cc1OC | C/C=C/c1ccc(OC)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111424",
"source_record_id=111424",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.32 | 1.29 | 0.97 | 2.084873 | {
"nontransfer": 0.6575874306500653,
"transfer": 0.3424125693499347
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 0.97 | 0.465256 | 0.342413 | 2.084873 | 0.342413 | 0.657587 | mixed_v9_record_level | 0 | true | 0.325 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | NNWHUJCUHAELCL-SNAWJCMRSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.29",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.29,
"aggregate_max": 1.29,
"aggregate_q1": 1.29,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C=O)cc1OC</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Known source measurement: 7.00
- PMID: 32214193
- Source index: 111417
- Source record ID: 111417
- Supporting e... | (B) | train | 86dd170e236bce8efab8f78ea40667a0d448eda66ddec94c84ae3f831dabe891 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b805af361bb4b63c470f778ad9e194cff95d06489db6d4f6fae642729aa4684e | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b805af361bb4b63c470f778ad9e194cff95d06489db6d4f6fae642729aa4684e | PZIDPPUQPLILNV-UHFFFAOYSA-N | WJUFSDZVCOTFON-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1ccc(C=O)cc1OC | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111430",
"source_record_id=111430",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"pmid=32214193",
"source_index=111417",
"source_record_id=111417",
"unit_text=10^-6"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 0.32 | 7 | 6.68 | 2.084873 | {
"nontransfer": 0.9999999999993359,
"transfer": 6.64115986592484e-13
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | papp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "papp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\"]",
... | 6.68 | 3.204032 | 0 | 2.084873 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.333333 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | WJUFSDZVCOTFON-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "7.00",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 7,
"aggregate_max": 7,
"aggregate_q1": 7,
"aggregate_q3": 7
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N=C(N)Nc1cccc(Cl)c1</SMILES>
- BBB permeability label: permeable
- Extra details: The molecule is described as a 5-HT3 receptor agonist.
- PMID: 21689556
- Source index: 280241
... | (A) | train | 2c3007eef3408bab0b5c3c2daff967b084d1d62f8659467369041c4b2681ebbd | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:59d8a673f84ae8384c981336ce350e293e6430ba9ad04a91c6df5a87134414fd | bbb_martins:3dec55026e51a8585dce8ce29d6a9d5d6e21053ea51e325bc949265b45d169eb | bbb_martins:59d8a673f84ae8384c981336ce350e293e6430ba9ad04a91c6df5a87134414fd | bbb_martins:3dec55026e51a8585dce8ce29d6a9d5d6e21053ea51e325bc949265b45d169eb | NFBZBPFIZMLQLO-YFKPBYRVSA-N | DWLMIHRZURMFAQ-UHFFFAOYSA-N | CCN[C@@H](CCC(N)=O)C(=O)O | N=C(N)Nc1cccc(Cl)c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=33144101",
"source_index=181080",
"source_record_id=181080"
] | [
"pmid=21689556",
"source_index=280241",
"source_record_id=280241"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.086957 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | NFBZBPFIZMLQLO-YFKPBYRVSA-N | DWLMIHRZURMFAQ-UHFFFAOYSA-N | parent:NFBZBPFIZMLQLO-YFKPBYRVSA-N | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>FCCC1CCN(c2ccn3c(n2)nc2ccccc23)CC1</SMILES>
- BBB permeability label: permeable
- Extra details: The molecule has a reported logP of 1.5, which indicates its ability to cross th... | (A) | train | 3b65b7aaee95d6bf5658b9b7d9232ffb08a57cc5d2f4ab366cfcdb2a154ebb3d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:59d8a673f84ae8384c981336ce350e293e6430ba9ad04a91c6df5a87134414fd | bbb_martins:96f6ac524e64dae31dcd8d07002ca30174d63fb7f118666465c4f01c6af91101 | bbb_martins:59d8a673f84ae8384c981336ce350e293e6430ba9ad04a91c6df5a87134414fd | bbb_martins:96f6ac524e64dae31dcd8d07002ca30174d63fb7f118666465c4f01c6af91101 | NFBZBPFIZMLQLO-YFKPBYRVSA-N | DWSFKWXDRBTTCG-UHFFFAOYSA-N | CCN[C@@H](CCC(N)=O)C(=O)O | FCCC1CCN(c2ccn3c(n2)nc2ccccc23)CC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=33144101",
"source_index=181080",
"source_record_id=181080"
] | [
"pmid=29630333",
"source_index=207296",
"source_record_id=207296"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.030769 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | NFBZBPFIZMLQLO-YFKPBYRVSA-N | DWSFKWXDRBTTCG-UHFFFAOYSA-N | parent:NFBZBPFIZMLQLO-YFKPBYRVSA-N | c1ccc2c(c1)nc1nc(N3CCCCC3)ccn12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CNCCCC12CCC(c3ccccc31)c1ccccc12</SMILES>
- BBB permeability label: permeable
- Extra details: Identified as a FIASMA.
- PMID: 34577594
- Source index: 257400
- Source record ID:... | (A) | train | 34330a565f2cbf36fb93e8c4b6c75d424906865c06781e491e8eada6f9361336 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:a92811b34feaf7f3f02b63308957a6fa932204898bddcc30f5e177ff46bc73b6 | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:a92811b34feaf7f3f02b63308957a6fa932204898bddcc30f5e177ff46bc73b6 | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QSLMDECMDJKHMQ-UHFFFAOYSA-N | CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1 | CNCCCC12CCC(c3ccccc31)c1ccccc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36012521",
"source_index=159600",
"source_record_id=159600"
] | [
"pmid=34577594",
"source_index=257400",
"source_record_id=257400"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.071429 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QSLMDECMDJKHMQ-UHFFFAOYSA-N | O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1 | c1ccc2c(c1)C1CCC2c2ccccc21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(N)Cc1c[nH]c2ccccc12</SMILES>
- BBB permeability label: permeable
- PMID: 13780152
- Source index: 284893
- Source record ID: 284893
- Supporting evidence: Compounds such as α... | (A) | train | 25299918a2253bdd003e2eca0416a5715fa8c424e2c7e6c5745313bbe74b495c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:fe4c6b5475ac6262ab8b5a7f26129cf9c83d09391235eabef55989ab3461aa8f | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:fe4c6b5475ac6262ab8b5a7f26129cf9c83d09391235eabef55989ab3461aa8f | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QSQQQURBVYWZKJ-UHFFFAOYSA-N | CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1 | CC(N)Cc1c[nH]c2ccccc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36012521",
"source_index=159600",
"source_record_id=159600"
] | [
"pmid=13780152",
"source_index=284893",
"source_record_id=284893"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.076923 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QSQQQURBVYWZKJ-UHFFFAOYSA-N | O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1 | c1ccc2[nH]ccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12</SMILES>
- BBB permeability label: permeable
- PMID: 20041416
- Source index: 203619
- Source record ID: 203619
- Supporting evidence: Lo... | (A) | train | 3003b13f457745c82656e34f5b6389c98ee2280970bc4d43da60a76fa382ead5 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:5f602818f446779aededf2a6c407d85bf551c0ae587b3bc9a8e08452e0bcded9 | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:5f602818f446779aededf2a6c407d85bf551c0ae587b3bc9a8e08452e0bcded9 | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QTAGQHZOLRFCBU-CYBMUJFWSA-N | CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1 | CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36012521",
"source_index=159600",
"source_record_id=159600"
] | [
"pmid=20041416",
"source_index=203619",
"source_record_id=203619"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.129412 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | OAZAPIKYVGRNCO-UHFFFAOYSA-N | QTAGQHZOLRFCBU-CYBMUJFWSA-N | O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1 | O=c1ccc2c(OCC3CO3)c3ccoc3cc2o1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>[11CH3]n1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1</SMILES>
- BBB permeability label: poor_penetration
- BBB transport label: efflux_substrate
- Extra details: ... | (B) | train | 3213d454c6a53d9d4b8c956bef12fce25b93395907c07e89ed241ae29af218f7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:1408e07b25972a707779c832060098321cf7d7463ee3935cd3159d5d17499de9 | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:1408e07b25972a707779c832060098321cf7d7463ee3935cd3159d5d17499de9 | OAZAPIKYVGRNCO-UHFFFAOYSA-N | USCDVFNXTCISHV-BJUDXGSMSA-N | CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1 | [11CH3]n1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36012521",
"source_index=159600",
"source_record_id=159600"
] | [
"pmid=15028245",
"source_index=8139",
"source_record_id=8139"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.188119 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | OAZAPIKYVGRNCO-UHFFFAOYSA-N | USCDVFNXTCISHV-BJUDXGSMSA-N | O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1 | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(-c4nn[nH]n4)cc23)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC</SMILES>
- BBB p... | (B) | train | 3bf7dd3dd4b3f1d55feb3fa73b9ab0c903402bcb0d7944c8574ba07ca220ef54 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:8c7ea9f7f01bf38e2fa2d7f5334da50341ea6b636089d8462c4d9db05f06796a | bbb_martins:d607ce09b99dd9d4fbc911d5ea32183f9f5f971dc908aedeb22b3fe1cee916f8 | bbb_martins:8c7ea9f7f01bf38e2fa2d7f5334da50341ea6b636089d8462c4d9db05f06796a | OAZAPIKYVGRNCO-UHFFFAOYSA-N | USZYSDMBJDPRIF-SVEJIMAYSA-N | CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1 | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=36012521",
"source_index=159600",
"source_record_id=159600"
] | [
"pmid=19897588",
"source_index=75681",
"source_record_id=75681"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.109375 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | OAZAPIKYVGRNCO-UHFFFAOYSA-N | USZYSDMBJDPRIF-SVEJIMAYSA-N | O=C1c2ccnc(-c3ccccc3)c2CN1c1ccccc1 | O=C1CCC(OC2CCC(OC3CCC(OC4CCCc5cc6c(cc54)C(=O)c4ccccc4C6=O)OC3)OC2)OC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1</SMILES>
- Assay system: MDCK II BCRP cell line, Hoechst 33342 accumulation assay
- Confidence: 0.95
- Endpoint: inhibition_pote... | (B) | train | 5e643229551679c481b3f648f13a360b3e879eb1abc516dbd6dacd3fc8c8908d | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:af4af24ccd58423f60e87a966bfe84ed0891af3c54856735d0f9863ba1b8dc3a | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:af4af24ccd58423f60e87a966bfe84ed0891af3c54856735d0f9863ba1b8dc3a | DIBNMXLBUUGTML-UHFFFAOYSA-N | YIGNYKLWOLKRGB-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | O=[N+]([O-])c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=MDCK II BCRP cell line, Hoechst 33342 accumulation assay",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_38",
"global_identifier=SMILES:21415681",
"paragraph_idx=34",
"pmid=30390439",
"source_record_id=ext_38",
"... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 2.715167 | 1.842609 | 0.872558 | 0.633537 | {
"nontransfer": 0.9999430231022383,
"transfer": 0.00005697689776170667
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 449.4 | 1.377281 | 0.000057 | 0.633537 | 0.000057 | 0.999943 | mixed_v9_record_level | 0 | true | 0.555556 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | YIGNYKLWOLKRGB-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "69.6",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 69.6,
"aggregate_max": 69.6,
"aggregate_q1": 69.6,
"aggregate_q3": 69.6... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>FC(F)(F)c1cccc(Oc2nc(-c3ccccc3)nc3ccccc23)c1</SMILES>
- Assay system: MDCK II BCRP cell line, Hoechst 33342 accumulation assay
- Confidence: 0.95
- Endpoint: inhibition_potency
... | (B) | train | b33ff64bbf701d7a91c6c8950bbd36913f640363fc50118aba04b3c33647ddaa | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:eb902a5abd74175e8158600e76556bdebc35ce38075ba19274cfd304b5b054d4 | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:eb902a5abd74175e8158600e76556bdebc35ce38075ba19274cfd304b5b054d4 | DIBNMXLBUUGTML-UHFFFAOYSA-N | UURLHJCMTOHEFA-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | FC(F)(F)c1cccc(Oc2nc(-c3ccccc3)nc3ccccc23)c1 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=MDCK II BCRP cell line, Hoechst 33342 accumulation assay",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_16",
"global_identifier=SMILES:16857239",
"paragraph_idx=32",
"pmid=30390439",
"source_record_id=ext_16",
"... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 2.715167 | 2.995196 | 0.280029 | 0.633537 | {
"nontransfer": 0.603504577741965,
"transfer": 0.3964954222580351
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 470 | 0.442009 | 0.396495 | 0.633537 | 0.396495 | 0.603505 | mixed_v9_record_level | 0 | true | 0.25 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | UURLHJCMTOHEFA-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "989",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 989,
"aggregate_max": 989,
"aggregate_q1": 989,
"aggregate_q3": 989
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cccc(-c2nc(Nc3cccc(O)c3)c3cccnc3n2)c1</SMILES>
- Assay system: Hoechst 33342 accumulation assay using ABCG2 overexpressing MDCK II BCRP cell line
- Confidence: 0.95
- Endpoi... | (B) | train | d059e17f3b5179b23742109ce6d3dbe7214798bb6ee2475e7b3ee612eccd0487 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:42aa7177357e2c5279033fa10532590e7cb2d7fbbd903077fe844c763f7e0366 | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:42aa7177357e2c5279033fa10532590e7cb2d7fbbd903077fe844c763f7e0366 | DIBNMXLBUUGTML-UHFFFAOYSA-N | FSNBSDWGEVEOQB-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | COc1cccc(-c2nc(Nc3cccc(O)c3)c3cccnc3n2)c1 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=Hoechst 33342 accumulation assay using ABCG2 overexpressing MDCK II BCRP cell line",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_87",
"global_identifier=SMILES:12042011",
"paragraph_idx=153",
"pmid=29547272",
"so... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 2.715167 | 2.983626 | 0.268459 | 0.633537 | {
"nontransfer": 0.5590884827172915,
"transfer": 0.44091151728270855
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 444 | 0.423746 | 0.440912 | 0.633537 | 0.440912 | 0.559088 | mixed_v9_record_level | 0 | false | 0.516129 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | FSNBSDWGEVEOQB-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "963",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 963,
"aggregate_max": 963,
"aggregate_q1": 963,
"aggregate_q3": 963
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1</SMILES>
- Assay system: MDCK II BCRP cell line, Hoechst 33342 accumulation assay
- Confidence: 0.95
- Endpoint: inhibition_potency
- Ev... | (B) | train | 2106f48cf391859925d5a8bd43e68c71441c625183fc63bd48f11b041f5cdef0 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:d80ed069dcb0be1056bb93d010a94403dc3ae6b298888d960268b861c53c3da7 | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:d80ed069dcb0be1056bb93d010a94403dc3ae6b298888d960268b861c53c3da7 | DIBNMXLBUUGTML-UHFFFAOYSA-N | YJHNRAMBIDBLJQ-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | COc1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=MDCK II BCRP cell line, Hoechst 33342 accumulation assay",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_10",
"global_identifier=SMILES:11724543",
"paragraph_idx=32",
"pmid=30390439",
"source_record_id=ext_10",
"... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 2.715167 | 3.409933 | 0.694766 | 0.633537 | {
"nontransfer": 0.9990579049164638,
"transfer": 0.0009420950835361038
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 2,051 | 1.096646 | 0.000942 | 0.633537 | 0.000942 | 0.999058 | mixed_v9_record_level | 0 | true | 0.257143 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | YJHNRAMBIDBLJQ-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2570",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2570,
"aggregate_max": 2570,
"aggregate_q1": 2570,
"aggregate_q3": 2570... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)nc2ccccc12</SMILES>
- Assay system: MDCK II BCRP cell line, Hoechst 33342 accumulation assay
- Confidence: 0.95
- Endpoint: inhibition_p... | (B) | train | 363399f4020e3cb40fa5c76f0cc4fa356d98b3ba5ef24069905c0a8510e190bc | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:e6179122f4dcf1118867bbaaa48f50c1aa0494e4b457b187b74d0ac6b02c3a8d | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:e6179122f4dcf1118867bbaaa48f50c1aa0494e4b457b187b74d0ac6b02c3a8d | DIBNMXLBUUGTML-UHFFFAOYSA-N | MHWRFOLRUNVDQH-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | CN(c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)nc2ccccc12 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=MDCK II BCRP cell line, Hoechst 33342 accumulation assay",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_20",
"global_identifier=SMILES:8647470",
"paragraph_idx=32",
"pmid=30390439",
"source_record_id=ext_20",
"t... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 2.715167 | 3.564548 | 0.84938 | 0.633537 | {
"nontransfer": 0.9999178564888418,
"transfer": 0.00008214351115825457
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 3,150 | 1.340696 | 0.000082 | 0.633537 | 0.000082 | 0.999918 | mixed_v9_record_level | 0 | true | 0.365079 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | MHWRFOLRUNVDQH-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3669",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3669,
"aggregate_max": 3669,
"aggregate_q1": 3669,
"aggregate_q3": 3669... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(c1cccc(F)c1)c1nc(-c2ccccc2)nc2ccccc12</SMILES>
- Assay system: MDCK II BCRP cell line, Hoechst 33342 accumulation assay
- Confidence: 0.95
- Endpoint: inhibition_potency
- Ev... | (B) | train | 93a0e1d9df0a4f79955ece8f14ee1d45cc82e6c7d88d7828730451bd3bd002c1 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:d6b796b1b2319331f0af0b4b3854b2493eb26785e7a3ad0f2081b1ef946ecde2 | bbb_martins:8d8162069d82819ac91a7b976100c6b082cdd385dd5b95bb4beeeaed93a050d2 | bbb_martins:d6b796b1b2319331f0af0b4b3854b2493eb26785e7a3ad0f2081b1ef946ecde2 | DIBNMXLBUUGTML-UHFFFAOYSA-N | QTFMREGMWNPCDH-UHFFFAOYSA-N | O=[N+]([O-])c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1 | CN(c1cccc(F)c1)c1nc(-c2ccccc2)nc2ccccc12 | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Hoechst 33342 accumulation assay in ABCG2-expressing cells",
"confidence=1.0",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_2",
"global_identifier=SMILES:21442084",
"paragraph_idx=16",
"pmid=29547272",
"source_record_id=ext_2",
"t... | [
"assay_system=MDCK II BCRP cell line, Hoechst 33342 accumulation assay",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_22",
"global_identifier=SMILES:8649541",
"paragraph_idx=32",
"pmid=30390439",
"source_record_id=ext_22",
"t... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 2.715167 | 3.596377 | 0.88121 | 0.633537 | {
"nontransfer": 0.9999502956847142,
"transfer": 0.00004970431528580664
} | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"nM\",\"__unknown__\",\"UniProt:Q9NGP5\",\"pharmacologi... | 3,429 | 1.390937 | 0.00005 | 0.633537 | 0.00005 | 0.99995 | mixed_v9_record_level | 0 | true | 0.276923 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","nM","__unknown__","UniProt:Q9NGP5","pharmacological_inhibition","hoechst accumulation assay","__unknown__"] | DIBNMXLBUUGTML-UHFFFAOYSA-N | QTFMREGMWNPCDH-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1 | c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "519",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 519,
"aggregate_max": 519,
"aggregate_q1": 519,
"aggregate_q3": 519
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3948",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3948,
"aggregate_max": 3948,
"aggregate_q1": 3948,
"aggregate_q3": 3948... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/N=C(\C)c2ccc(NC(=O)c3ccc(C)cc3)cc2)s1</SMILES>
- Assay model: in silico ADMET
- BBB permeability label: low_permeability
- PMID: 38116168
- Source... | (A) | train | ed9ebabfc630b868d9565ed80e76bcf5911b899d8f3f3397b493be6e5911644a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:949dd465e373bb6eb87abc8981e867efa6fc610a5de7f2c0c694c0c89c21035f | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:949dd465e373bb6eb87abc8981e867efa6fc610a5de7f2c0c694c0c89c21035f | OKYPOXVZBBJDSF-VIZOYTHASA-N | VOOVTNQDKZVHLV-ODAQENAZSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | CC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/N=C(\C)c2ccc(NC(=O)c3ccc(C)cc3)cc2)s1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189135",
"source_record_id=189135"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.086957 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | VOOVTNQDKZVHLV-ODAQENAZSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | O=C(Nc1ccc(C=NN=c2scnn2-c2ccccc2)cc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)o1</SMILES>
- Assay model: in silico (ADMETlab 2.0)
- BBB permeability label: impermeable
- BBB transport label: not_subject_to_ef... | (A) | train | 83adf0a179e109baae642032af2e61beca2f751f194b88d2329e0f6739081e1b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:bb884ccdb113269fcbe7a321ed8a983c0e67bf920014079f7ba2229468c77050 | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:bb884ccdb113269fcbe7a321ed8a983c0e67bf920014079f7ba2229468c77050 | OKYPOXVZBBJDSF-VIZOYTHASA-N | VSCKHUVXDVEBQX-FRKPEAEDSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)o1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228448",
"source_record_id=228448"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.826923 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | VSCKHUVXDVEBQX-FRKPEAEDSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O</SMILES>
- Assay model: in silico ADMET assessments
- BBB permeability label: impermeable
- PMID: 38020040
- Source index: 228165
- Sour... | (A) | train | 0d45f5b3be0e8bed455840cb6fe7025ea06dc4d8df6961385d1685cac67c1fde | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:5250a36c7c64a71386de1072adc422b68db372a1b7b3a2941a5b3e40d713ec4e | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:5250a36c7c64a71386de1072adc422b68db372a1b7b3a2941a5b3e40d713ec4e | OKYPOXVZBBJDSF-VIZOYTHASA-N | WEQJQNWXCSUVMA-RYUDHWBXSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico ADMET assessments",
"pmid=38020040",
"source_index=228165",
"source_record_id=228165"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.05 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | WEQJQNWXCSUVMA-RYUDHWBXSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | O=C(CCc1ccccc1)N1CCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</SMILES>
- Assay model: in silico ADMET screening
- BBB permeability label: permeable
- BBB... | (B) | train | 385c361cf49d9c09eafa7c318a11e167bd7f19ba8b026ba461eb2218f5a63039 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:6a39c17a461f8ec9a80ce0b228bd91776b000193bbbb8d287eb4326d173854ae | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:6a39c17a461f8ec9a80ce0b228bd91776b000193bbbb8d287eb4326d173854ae | OKYPOXVZBBJDSF-VIZOYTHASA-N | SGNBVLSWZMBQTH-PODYLUTMSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico ADMET screening",
"pmid=32707278",
"source_index=128414",
"source_record_id=128414"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.043478 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | SGNBVLSWZMBQTH-PODYLUTMSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | C1=C2CCCCC2C2CCC3CCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc2cc(C(C)c3nnc(SCC(=O)Nc4ccc(C)cc4)o3)ccc2c1</SMILES>
- Assay model: in silico predicted ADMET
- BBB permeability label: high_permeability
- PMID: 34923885
- Source index:... | (B) | train | 0335396d38eadb95fee0036f0c9ccfb8920167c4f0d3ef6a2c95418bb456c2ed | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:ca529f3155767e2f022fc6d14ee593e264f79fb74d680892bac8fbec525879ed | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:ca529f3155767e2f022fc6d14ee593e264f79fb74d680892bac8fbec525879ed | OKYPOXVZBBJDSF-VIZOYTHASA-N | SWXXNOKBMHYHAO-UHFFFAOYSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | COc1ccc2cc(C(C)c3nnc(SCC(=O)Nc4ccc(C)cc4)o3)ccc2c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico predicted ADMET",
"pmid=34923885",
"source_index=228966",
"source_record_id=228966"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.108696 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | SWXXNOKBMHYHAO-UHFFFAOYSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | O=C(CSc1nnc(Cc2ccc3ccccc3c2)o1)Nc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc2cc(C(C)c3nnc(SCC(=O)Nc4ccccc4)o3)ccc2c1</SMILES>
- Assay model: in silico predicted ADMET
- BBB permeability label: permeable
- PMID: 34923885
- Source index: 228964
- S... | (B) | train | 60f31fd817ffde09367ab4f8e0bfc9d8fd7170e921dc21e1e53b97744b64d0c7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:a41b67c6d82610c4aaf93e71b850f9bdfd61ec2fb587bd2c8810b6ce1e60079e | bbb_martins:51ac5323ab8104c2d5cd5cdd6d789ac3010decd8fe526ec7bc84cb9d462446df | bbb_martins:a41b67c6d82610c4aaf93e71b850f9bdfd61ec2fb587bd2c8810b6ce1e60079e | OKYPOXVZBBJDSF-VIZOYTHASA-N | UFVSYBQXIZUSHI-UHFFFAOYSA-N | O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc([N+](=O)[O-])o3)n2)cc1 | COc1ccc2cc(C(C)c3nnc(SCC(=O)Nc4ccccc4)o3)ccc2c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico (ADMETlab 2.0)",
"pmid=40860113",
"source_index=228447",
"source_record_id=228447"
] | [
"assay_model=in silico predicted ADMET",
"pmid=34923885",
"source_index=228964",
"source_record_id=228964"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.10989 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | OKYPOXVZBBJDSF-VIZOYTHASA-N | UFVSYBQXIZUSHI-UHFFFAOYSA-N | C(=NNc1nc(-c2ccccc2)cs1)c1ccco1 | O=C(CSc1nnc(Cc2ccc3ccccc3c2)o1)Nc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1=CCC2CC1C2(C)C</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted using PreADM... | (A) | train | 765d72bc999b7edbf471ec63efae2d66740fd05e4fb66e01e42d9b45afb0a4e5 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:93d7a3afac3234e0715d1b7ca14f0a28b682c6d48c9ba1d2cfb32818bbb3d425 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:93d7a3afac3234e0715d1b7ca14f0a28b682c6d48c9ba1d2cfb32818bbb3d425 | CFZAFKKHEAZBEK-GQCTYLIASA-N | GRWFGVWFFZKLTI-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CC1=CCC2CC1C2(C)C | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_6",
"global_identifier=SMILES:3888758",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_6",
"transporter_identi... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.035294 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | GRWFGVWFFZKLTI-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C1=CC2CC(C1)C2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1</SMILES>
- Assay system: in silico prediction using PreADMET server
- Confidence: 0.8
- Evidence t... | (A) | train | 8a5d3cd954f5a78c6eb70d64670e74e7ab3a1a9893516ebcfc3d7d2a1d9ded63 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:028d542476b14224a8b0a92541933f5f6def4b771a6c46b43ddac9499c539bfb | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:028d542476b14224a8b0a92541933f5f6def4b771a6c46b43ddac9499c539bfb | CFZAFKKHEAZBEK-GQCTYLIASA-N | IBSHITWLGHMGMC-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico prediction using PreADMET server",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:6833067",
"paragraph_idx=60",
"pmid=33582578",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.106557 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | IBSHITWLGHMGMC-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=S(=O)(c1ccccc1)N1CCN(c2nccc(-c3ccccc3)n2)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitative_tr... | (A) | train | 021bc20763242480f575cbf8064a1b5a0b46206658ddf0ed8b9247d7507f7d2e | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:8929aeaa72b536bdc182f7f6be6ab6058a6765f0a2f9983ce698c093fb2293a7 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:8929aeaa72b536bdc182f7f6be6ab6058a6765f0a2f9983ce698c093fb2293a7 | CFZAFKKHEAZBEK-GQCTYLIASA-N | KOTVMCIAMYFBKY-GQCTYLIASA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_5",
"global_identifier=SMILES:8820592",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_5",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.75 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | KOTVMCIAMYFBKY-GQCTYLIASA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C(=Cc1cc(NCCCCn2cc(CN3CCNCC3)nn2)c2ccccc2n1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type... | (A) | train | 36015fe5648d38d0fd15b0465ebe3b11b0f11f8a20e41f8a33b2074f9bea3578 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cee32dd3c4fa6aa39c0d1f2af388aee29530a1d92dc99de8007a78271fe8d545 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cee32dd3c4fa6aa39c0d1f2af388aee29530a1d92dc99de8007a78271fe8d545 | CFZAFKKHEAZBEK-GQCTYLIASA-N | KWUYXBJJEPBFDL-FLVLAZAXSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_10",
"global_identifier=SMILES:20922261",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_10",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.682353 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | KWUYXBJJEPBFDL-FLVLAZAXSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C1SC(=Cc2ccccc2)C(=O)N1Cc1cn(CCCCNc2cc(C=Cc3ccncc3)nc3ccccc23)nn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1</SMILES>
- Assay system: in silico prediction using PreADMET server
- Confidence: 0.8
- Evidence type: q... | (A) | train | f3ac91d095d2abba346f6645ac3954b98120470c4b328863cc4c2d16498bd60f | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:bf39dc422ceba516eb7135a199542d7148ab23297ff83501adbc1ed49236d75a | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:bf39dc422ceba516eb7135a199542d7148ab23297ff83501adbc1ed49236d75a | CFZAFKKHEAZBEK-GQCTYLIASA-N | MHPCSPHWKNFDTR-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)c(OC)c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico prediction using PreADMET server",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:6833055",
"paragraph_idx=60",
"pmid=33582578",
"source_record_id=ext_2",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.091667 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | MHPCSPHWKNFDTR-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=S(=O)(c1ccccc1)N1CCN(c2nccc(-c3ccccc3)n2)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(CN4CCCCC4)nn3)c2c1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitative_transpo... | (A) | train | 46ade9a4696c482c17498ebb22227fdb21a9b5b52c250e756a4f49a95ab30fc6 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:ba1fd28866172cb5a519aac57efad39960a9010fb524a64a3a1d3d9ed8b83e45 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:ba1fd28866172cb5a519aac57efad39960a9010fb524a64a3a1d3d9ed8b83e45 | CFZAFKKHEAZBEK-GQCTYLIASA-N | OUPSMVNCYWIRMD-GQCTYLIASA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(CN4CCCCC4)nn3)c2c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:16414264",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_2",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.675325 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | OUPSMVNCYWIRMD-GQCTYLIASA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C(=Cc1cc(NCCn2cc(CN3CCCCC3)nn2)c2ccccc2n1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(/C(=C\c1ccco1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim
- Ex... | (A) | train | f91d06fbb71007d482b8c5100f064c6bc56b6f57b91e815ba2f37f6f8f4b73d4 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cbe766a49c46cfb5217361ad7245986a76bdee7d169bbc8257dcf67aa85632f1 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cbe766a49c46cfb5217361ad7245986a76bdee7d169bbc8257dcf67aa85632f1 | CFZAFKKHEAZBEK-GQCTYLIASA-N | RVZOSCWPHQIMFG-OWBHPGMISA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C(/C(=C\c1ccco1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_10",
"global_identifier=SMILES:18453875",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_10",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.1 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | RVZOSCWPHQIMFG-OWBHPGMISA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C(C(=Cc1ccco1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCOCC4)nn3)c2c1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitative_trans... | (A) | train | 0e1f9b0e1cb57548506864b9b890778c7b9539ad25fc9b013502184c1d8c1221 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:f623ca2ebd848acb38e8d67a2ef14bb6a07921d39366e87520641bad47f217e0 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:f623ca2ebd848acb38e8d67a2ef14bb6a07921d39366e87520641bad47f217e0 | CFZAFKKHEAZBEK-GQCTYLIASA-N | SNOHJHKGAUNMLK-HWKANZROSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCOCC4)nn3)c2c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_4",
"global_identifier=SMILES:16414259",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_4",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.74026 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | SNOHJHKGAUNMLK-HWKANZROSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C(=Cc1cc(NCCCCn2cc(CN3CCOCC3)nn2)c2ccccc2n1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(/C(=C\c1cccs1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim
- Ex... | (A) | train | 31fcc8845ddda6577b8700e382fc616f8dc1970bf642f835df4c11298f1b853a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:3c82e0b20f1d95b2bba7b29a9fd660e59deb0c1390c8db3d2c080b05227c9d23 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:3c82e0b20f1d95b2bba7b29a9fd660e59deb0c1390c8db3d2c080b05227c9d23 | CFZAFKKHEAZBEK-GQCTYLIASA-N | VJGGCHNHDQFTDT-OWBHPGMISA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C(/C(=C\c1cccs1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:18453878",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.121212 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | VJGGCHNHDQFTDT-OWBHPGMISA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C(C(=Cc1cccs1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1=CCC(C(C)(C)O)CC1</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted using Pre... | (A) | train | e81681b76cb2ea148b1cc96e8e1df544f0c102c0f4357d3a6c8617a58fa43096 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:afb6dbf08d580f123d3941dc81e3c7ebfecf585cb67dd37fca9375662fe8b2b3 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:afb6dbf08d580f123d3941dc81e3c7ebfecf585cb67dd37fca9375662fe8b2b3 | CFZAFKKHEAZBEK-GQCTYLIASA-N | WUOACPNHFRMFPN-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CC1=CCC(C(C)(C)O)CC1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:3885764",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_2",
"transporter_identi... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.046512 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | WUOACPNHFRMFPN-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C1=CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCCCC4)nn3)c2c1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitative_trans... | (A) | train | a89b9856e92fe67f3c0ad5ad11ac81409ff96e205340868c13848104ed78a612 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:547af74f14471bc77f4e2b76b885f650b2f4ed294974320c715299bf69021815 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:547af74f14471bc77f4e2b76b885f650b2f4ed294974320c715299bf69021815 | CFZAFKKHEAZBEK-GQCTYLIASA-N | XINQVJJSFGYRCV-SOFGYWHQSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(CN4CCCCC4)nn3)c2c1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:16414258",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.76 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | XINQVJJSFGYRCV-SOFGYWHQSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C(=Cc1cc(NCCCCn2cc(CN3CCCCC3)nn2)c2ccccc2n1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=C(C)[C@H]1CC=C(C)CC1</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted using P... | (A) | train | 0d9e7badd60b13a5e4f30155d9d9b9b1e2acd9d205b77b1d6d22068e36fa023a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:52e3043a739d234c8050d1a81e93e3b3e81db642480ae88d549b0b2ffda488b5 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:52e3043a739d234c8050d1a81e93e3b3e81db642480ae88d549b0b2ffda488b5 | CFZAFKKHEAZBEK-GQCTYLIASA-N | XMGQYMWWDOXHJM-JTQLQIEISA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | C=C(C)[C@H]1CC=C(C)CC1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_4",
"global_identifier=SMILES:482679",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_4",
"transporter_identif... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.034483 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | XMGQYMWWDOXHJM-JTQLQIEISA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C1=CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1c2ccccc2C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualit... | (A) | train | 772b51791e9dcd8044ace2f2e220dd4d6515e41818f273525f39ca8885d8dbd4 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:96b933b22a83f8f723a05412d71ba55e3ffda46a39621feaef3556ef48fa95b7 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:96b933b22a83f8f723a05412d71ba55e3ffda46a39621feaef3556ef48fa95b7 | CFZAFKKHEAZBEK-GQCTYLIASA-N | ZWZZRRZGOVAERP-VQHVLOKHSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C1c2ccccc2C(=O)N1Cc1cn(CCCCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_7",
"global_identifier=SMILES:20955214",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_7",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.753247 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | ZWZZRRZGOVAERP-VQHVLOKHSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C1c2ccccc2C(=O)N1Cc1cn(CCCCNc2cc(C=Cc3ccncc3)nc3ccccc23)nn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.