jiosephlee/intern-s1-mini-assay-transfer-v21-bbb-martins-mixed-best
8B • Updated • 26
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
} |
End of preview. Expand in Data Studio
BBB all-record assay transfer V21
V21 freezes V20 records, splits, source-native prompts, target geometry, and 20-parent Morgan ranking panels. Training buckets are ranked by train-record count and assigned independent per-record query/retrieval degree caps of 96, 48, 24, 12, or 6 by size quintile. Direct-BBB records always use cap 6, and deterministic bucket-balanced downsampling limits direct pairs to 50% of training rows. Parent roles remain capped at 576.
- train rows: 480,974
- validation ranking rows: 2,800
- test ranking rows: 5,060
- achieved direct-BBB train share: 0.500000
- continuous target: unchanged V20 train-SD sigmoid centered at 0.4 SD
- prompts and evidence: original source values and units
- log10 geometry: machine-readable metric geometry only, never prompt text
- Downloads last month
- 46
Models trained or fine-tuned on jiosephlee/assay-transfer-record-level-v21-bbb-martins-mixed-intern