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>O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1cn(CCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: ... | (A) | train | b63e95300a5e5d0fcb7085f59eae9084153ae939222db43f042ddbfaf37c595a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:714f4aaf3c7e37ee464c133eef719b438f5debfe076768c08662b9dbfb555674 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:714f4aaf3c7e37ee464c133eef719b438f5debfe076768c08662b9dbfb555674 | CFZAFKKHEAZBEK-GQCTYLIASA-N | AFCZNGCBBGMPEY-VNQOPHBASA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C1S/C(=C\c2ccccc2)C(=O)N1Cc1cn(CCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_9",
"global_identifier=SMILES:20922262",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_9",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.609195 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | AFCZNGCBBGMPEY-VNQOPHBASA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C1SC(=Cc2ccccc2)C(=O)N1Cc1cn(CCNc2cc(C=Cc3ccncc3)nc3ccccc23)nn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2</SMILES>
- Assay system: PreADMET in silico prediction
- Confidence: 0.85
- Evidence type: qua... | (A) | train | 8aec21a6183a24ec1b9f6b161edcd73e97ef4011af58f1498b6a308aab1c5b88 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:5933744140d01c41ca6e87663dc36a6084046cb115b215b0ca41f8b5e9eba8e3 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:5933744140d01c41ca6e87663dc36a6084046cb115b215b0ca41f8b5e9eba8e3 | CFZAFKKHEAZBEK-GQCTYLIASA-N | AQASRZOCERRGBL-ROJLCIKYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in silico prediction",
"confidence=0.85",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:10862435",
"paragraph_idx=52",
"pmid=37056983",
"source_record_id=ext_2",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.066038 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | AQASRZOCERRGBL-ROJLCIKYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>OCCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitative_... | (A) | train | 21a12ccf52e075d2d768e8ab9760611cb3fee2c7624c2d7ed862a6e0036a6c8c | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:23c73784509f2c4a2baf1474d94b7ca6bd53f79d84fc77b37d08993da6a8a17b | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:23c73784509f2c4a2baf1474d94b7ca6bd53f79d84fc77b37d08993da6a8a17b | CFZAFKKHEAZBEK-GQCTYLIASA-N | BVMCZQBTEAEXPM-HWKANZROSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | OCCN1CCN(Cc2cn(CCCCNc3cc(/C=C/c4ccncc4)nc4ccc(Cl)cc34)nn2)CC1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_6",
"global_identifier=SMILES:21784725",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_6",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.730769 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | BVMCZQBTEAEXPM-HWKANZROSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C(=Cc1cc(NCCCCn2cc(CN3CCNCC3)nn2)c2ccccc2n1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1c2ccccc2C(=O)N1Cc1cn(CCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1</SMILES>
- Assay system: in-silico prediction using PreADMET server
- Confidence: 0.6
- Evidence type: qualitat... | (A) | train | 7cc37535e54aa27e4a7f7f92f6d4f8a04c36e25912e8dd7189ea55a547161500 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:51049da35b23bf310c582076560463b4b34af41ec82ac733eb9fc3d930d6e6e8 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:51049da35b23bf310c582076560463b4b34af41ec82ac733eb9fc3d930d6e6e8 | CFZAFKKHEAZBEK-GQCTYLIASA-N | FRGJJGDTQXCRDU-FNORWQNLSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C1c2ccccc2C(=O)N1Cc1cn(CCNc2cc(/C=C/c3ccncc3)nc3ccc(Cl)cc23)nn1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_3",
"global_identifier=SMILES:20955217",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_3",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.670886 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | FRGJJGDTQXCRDU-FNORWQNLSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C1c2ccccc2C(=O)N1Cc1cn(CCNc2cc(C=Cc3ccncc3)nc3ccccc23)nn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC1(C)O[C@]2(C)CC[C@H]1CC2</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted usi... | (B) | train | cd26ae5536bd5079c7cb3327e696f9477aaac9bbe72d496754c9c1a5db85845a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:aa16ddafbd4ef313ad051eaf07c1accb9ba3ce69ab73dda6dedc2549a984fc71 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:aa16ddafbd4ef313ad051eaf07c1accb9ba3ce69ab73dda6dedc2549a984fc71 | CFZAFKKHEAZBEK-GQCTYLIASA-N | WEEGYLXZBRQIMU-WAAGHKOSSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CC1(C)O[C@]2(C)CC[C@H]1CC2 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_5",
"global_identifier=SMILES:3712598",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_5",
"transporter_identi... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | WEEGYLXZBRQIMU-WAAGHKOSSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | C1CC2CCC1CO2 | {
"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>Cc1ccccc1C(C)C</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted using PreADMET ... | (B) | train | caadeb017bef373f77f7bd4fc474fb2edc3b60725abe6a0acc6a4f605edee962 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:a235f1489a36f6a347c7dfb2b183a4e247c780cfa5692529b09b687ec72a21f2 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:a235f1489a36f6a347c7dfb2b183a4e247c780cfa5692529b09b687ec72a21f2 | CFZAFKKHEAZBEK-GQCTYLIASA-N | WWRCMNKATXZARA-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | Cc1ccccc1C(C)C | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_3",
"global_identifier=SMILES:15338626",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_3",
"transporter_ident... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.050633 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | WWRCMNKATXZARA-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O[C@@H]1CCN2Cc3ccccc3N=C12</SMILES>
- Assay system: PreADMET in silico prediction
- Confidence: 0.95
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted P-... | (B) | train | 83e42ebde95778144d11c050b0bcffd71fa26c3082f4398cf701147342e4dab8 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:6e54f448103df5b69103b5e8d51ddae05443e36071986f3269aa7ade7ed128a3 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:6e54f448103df5b69103b5e8d51ddae05443e36071986f3269aa7ade7ed128a3 | CFZAFKKHEAZBEK-GQCTYLIASA-N | YIICVSCAKJMMDJ-SNVBAGLBSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O[C@@H]1CCN2Cc3ccccc3N=C12 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in silico prediction",
"confidence=0.95",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:21867883",
"paragraph_idx=46",
"pmid=38100946",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.065934 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | YIICVSCAKJMMDJ-SNVBAGLBSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | c1ccc2c(c1)CN1CCCC1=N2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(/C(=C\c1ccc(O)cc1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim
... | (B) | train | 3fd733d49f51047978c8705976d56678df24280bfb3ddb786920578bbbbd665e | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:350fe5805e96aff9c77443d8ab205d1c64705cf8e264f6ad7ef59684d4dc0678 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:350fe5805e96aff9c77443d8ab205d1c64705cf8e264f6ad7ef59684d4dc0678 | CFZAFKKHEAZBEK-GQCTYLIASA-N | ZKELYSNBNQLRLZ-SSZFMOIBSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C(/C(=C\c1ccc(O)cc1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_15",
"global_identifier=SMILES:18453731",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_15",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.112245 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | ZKELYSNBNQLRLZ-SSZFMOIBSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C(C(=Cc1ccccc1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)/N=C(\CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim
- Extract... | (B) | train | f4e78812d02330164b31b7f8ba0d260d8fb503a91001caa69878a3351371a801 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:dd22f5c5ac2d47294b4edfb9c27451f892858dca6c892c62dc21003154791f70 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:dd22f5c5ac2d47294b4edfb9c27451f892858dca6c892c62dc21003154791f70 | CFZAFKKHEAZBEK-GQCTYLIASA-N | ALBFHGJQZACRAL-BUVRLJJBSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | NC(=O)/N=C(\CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:17480644",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_2",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.092784 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | ALBFHGJQZACRAL-BUVRLJJBSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | N=C(CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O</SMILES>
- Assay system: In silico prediction using PreADMET server
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra de... | (B) | train | a9f0a17c3ff10e82facbb0f63eff489cb06f6478afad9f796295b167be3ecf91 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cc4fbac141dc4d86927b73a5575a37ceaa3de9afda15d5f18fb3acc150e3158f | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:cc4fbac141dc4d86927b73a5575a37ceaa3de9afda15d5f18fb3acc150e3158f | CFZAFKKHEAZBEK-GQCTYLIASA-N | DXDRHHKMWQZJHT-FPYGCLRLSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=In silico prediction using PreADMET server",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:18469892",
"paragraph_idx=58",
"pmid=32515470",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.093023 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | DXDRHHKMWQZJHT-FPYGCLRLSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C(C=Cc1ccccc1)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>COc1ccc(/C=C(/Cc2nc3ccccc3[nH]2)C(=O)c2nc3ccccc3[nH]2)cc1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim... | (B) | train | 26170aed819efe4725f3793f4f1a05b98cf1c979434535af3f66e38ef58dca4a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:d843ee9a6e9144ce41066af937601339c5ba1199a9bf2009b535c37266ede251 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:d843ee9a6e9144ce41066af937601339c5ba1199a9bf2009b535c37266ede251 | CFZAFKKHEAZBEK-GQCTYLIASA-N | FDKRXOZSAQIRJG-VKAVYKQESA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | COc1ccc(/C=C(/Cc2nc3ccccc3[nH]2)C(=O)c2nc3ccccc3[nH]2)cc1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_13",
"global_identifier=SMILES:11088242",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_13",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.118812 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | FDKRXOZSAQIRJG-VKAVYKQESA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | O=C(C(=Cc1ccccc1)Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=S)/N=C(\CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1</SMILES>
- Assay system: PreADMET in-silico prediction
- Confidence: 0.9
- Evidence type: qualitative_transporter_claim
- Extract... | (B) | train | 084ad80a5d450cd4046d1667f15d51f1f94e577559653202aafcad08f6b10691 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:3f4e75f99fe23903c09b552f4fa92c1879b1089c1dd648e1be61823e58087a19 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:3f4e75f99fe23903c09b552f4fa92c1879b1089c1dd648e1be61823e58087a19 | CFZAFKKHEAZBEK-GQCTYLIASA-N | KRWXFGOQJFTKCG-BUVRLJJBSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | NC(=S)/N=C(\CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in-silico prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_4",
"global_identifier=SMILES:17650532",
"paragraph_idx=112",
"pmid=31986463",
"source_record_id=ext_4",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.092784 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | KRWXFGOQJFTKCG-BUVRLJJBSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | N=C(CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)=CCCC(C)CCO</SMILES>
- Assay system: in silico PreADMET prediction
- Confidence: 0.8
- Evidence type: qualitative_transporter_claim
- Extra details: Predicted using PreADME... | (B) | train | fba45fee9f84de39b79f00196ddd3e8fca01b5c39eb8ea9ea3f1e2d67e391240 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:ac8408911cafef71fc53fea28fbce1241a9bed9e9ea1cb0dba85269046e3802c | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:ac8408911cafef71fc53fea28fbce1241a9bed9e9ea1cb0dba85269046e3802c | CFZAFKKHEAZBEK-GQCTYLIASA-N | QMVPMAAFGQKVCJ-UHFFFAOYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | CC(C)=CCCC(C)CCO | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=in silico PreADMET prediction",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:2422258",
"paragraph_idx=40",
"pmid=33848890",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_1",
"transporter_identi... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.035714 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | QMVPMAAFGQKVCJ-UHFFFAOYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | parent:QMVPMAAFGQKVCJ-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>c1cc2c(c3c1C[C@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2</SMILES>
- Assay system: PreADMET in silico prediction
- Confidence: 0.85
- Evidence type: qualitative_transporter_claim
- Extra det... | (B) | train | c4fd67fe838ee150b933600c8b06fa48a7616caf415a22dc0b47bba1d9801a45 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:aac8431a9a6b835b132df6eb851cf61ad7bebe5881da8cb62cb8056848994b09 | bbb_martins:6f5d6918701aa812eb78937c881dbc1ef4afdfbba7b8183550b88c8d7cbf6965 | bbb_martins:aac8431a9a6b835b132df6eb851cf61ad7bebe5881da8cb62cb8056848994b09 | CFZAFKKHEAZBEK-GQCTYLIASA-N | UXYJCYXWJGAKQY-HNNXBMFYSA-N | Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCCCn3cc(Cn4cccn4)nn3)c2c1 | c1cc2c(c3c1C[C@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2 | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=in-silico prediction using PreADMET server",
"confidence=0.6",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_8",
"global_identifier=SMILES:16414260",
"paragraph_idx=51",
"pmid=33045660",
"source_record_id=ext_8",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=PreADMET in silico prediction",
"confidence=0.85",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_3",
"global_identifier=SMILES:22287232",
"paragraph_idx=52",
"pmid=37056983",
"source_record_id=ext_3",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | efflux_inhibition_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_inhibition_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_inhibition_outcome\",\"binary_outcome_class\",\"efflux_inhibitor_bi... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.049505 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_inhibition_outcome","binary_outcome_class","efflux_inhibitor_binary.v1","UniProt:P06795","qualitative_transporter_claim","preadmet prediction","__unknown__"] | CFZAFKKHEAZBEK-GQCTYLIASA-N | UXYJCYXWJGAKQY-HNNXBMFYSA-N | C(=Cc1cc(NCCCCn2cc(Cn3cccn3)nn2)c2ccccc2n1)c1ccncc1 | c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2 | {
"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>NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12</SMILES>
- BBB permeability label: permeable
- Extra details: M2698 is a p70S6K/AKT1/AKT3 inhibitor.
- PMID: 35525984... | (A) | train | d422da1f66af9c2717ba9170c81d77f866c7ed231a72ab6ad44aa50b62673599 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:067bebb85507302e8f09867c9ab1847d0e955af2137e216bbb94800dc52ffdd3 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:067bebb85507302e8f09867c9ab1847d0e955af2137e216bbb94800dc52ffdd3 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXAUJHZZPCBFPN-QGZVFWFLSA-N | COc1cc(CC(C)N)c(OC)cc1Br | NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=35525984",
"source_index=131316",
"source_record_id=131316",
"species=human"
] | 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__","human","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 | 0.072289 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXAUJHZZPCBFPN-QGZVFWFLSA-N | c1ccccc1 | c1ccc(C(CN2CCC2)Nc2ncnc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1</SMILES>
- BBB permeability label: permeable
- PMID: 23108609
- Source index: 301670
- Source record ID: 301670
- Species: human
- Supporting evid... | (A) | train | a8169485e37bbf590185f7692d81b316d99db8981b6ea16dcabf9764dea09f2d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:6fc8b515886dca472866a5680db25edf2f9bc60ed045b1c68445118f832232f8 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:6fc8b515886dca472866a5680db25edf2f9bc60ed045b1c68445118f832232f8 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXHWSAZORRCQMX-UHFFFAOYSA-N | COc1cc(CC(C)N)c(OC)cc1Br | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=23108609",
"source_index=301670",
"source_record_id=301670",
"species=human"
] | 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__","human","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 | 0.129032 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXHWSAZORRCQMX-UHFFFAOYSA-N | c1ccccc1 | c1ccc2[nH]cnc2c1 | {
"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>COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF</SMILES>
- BBB permeability label: permeable
- PMID: 28931769
- Source index: 200324
- Source record ID: 200324
- Spe... | (A) | train | 531ed8d662178e5008ab61a232be456a154c66b4c5cb817f45b668d697c512a4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:74a872cbb36d2f7f8f14aab9444c19d6489910af40340861f2503c7d00627258 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:74a872cbb36d2f7f8f14aab9444c19d6489910af40340861f2503c7d00627258 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXWLAJVUJSVENX-HFIFKADTSA-N | COc1cc(CC(C)N)c(OC)cc1Br | COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=28931769",
"source_index=200324",
"source_record_id=200324",
"species=human"
] | 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__","human","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 | 0.085714 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | HXWLAJVUJSVENX-HFIFKADTSA-N | c1ccccc1 | c1ccc(C2CC3CCC(C2)N3)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC</SMILES>
- BBB permeability label: poor_penetration
- PMID: 11198500
- Source index: 298257
- Source record ID: 2982... | (B) | train | d89ea6a301d23447e7f80c8f35bf10152a978290a1127475152b294b27f216d7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:e949e6a62e8c5d44b3ce4450801ec076fd820e287b4e0829084cade249608417 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:e949e6a62e8c5d44b3ce4450801ec076fd820e287b4e0829084cade249608417 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DCSUBABJRXZOMT-IRLDBZIGSA-N | COc1cc(CC(C)N)c(OC)cc1Br | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=11198500",
"source_index=298257",
"source_record_id=298257",
"species=human"
] | 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__","human","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 | 0.15 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DCSUBABJRXZOMT-IRLDBZIGSA-N | c1ccccc1 | O=C(NC1CCN(CCCOc2ccccc2)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>CN1CC(=O)NC1=N</SMILES>
- BBB permeability label: impermeable
- Extra details: Creatinine is stated to be unable to be eliminated via the blood-brain barrier.
- PMID: 25951748
-... | (B) | train | 75c7b2f13ec96a174af54f7aa650896e51b04717b12f142014cb10685765bbf1 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:899ba8a1cf7d329d7d30947943b3716d9360e0ce0178fcf916214e24bb26c0a0 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:899ba8a1cf7d329d7d30947943b3716d9360e0ce0178fcf916214e24bb26c0a0 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DDRJAANPRJIHGJ-UHFFFAOYSA-N | COc1cc(CC(C)N)c(OC)cc1Br | CN1CC(=O)NC1=N | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=25951748",
"source_index=70679",
"source_record_id=70679",
"species=human"
] | 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__","human","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.043478 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DDRJAANPRJIHGJ-UHFFFAOYSA-N | c1ccccc1 | N=C1NCC(=O)N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)c1cccnc1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 40558500
- Source index: 210297
- Source record ID: 210297
- Species: human
- Supporting evidence: Nic... | (B) | train | 564d9b6677c2b97d5a9a5155a627601a29a884e24d6976c19a4270460466f50b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:b425ac326df23661f7369cf3a0ef29711a65f1e7bb2748dc33db85acd9f6fd79 | bbb_martins:ea04bd1bd6c9e9a664d744a2dc7866b74609786b74ea011994176417057b2b36 | bbb_martins:b425ac326df23661f7369cf3a0ef29711a65f1e7bb2748dc33db85acd9f6fd79 | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DFPAKSUCGFBDDF-UHFFFAOYSA-N | COc1cc(CC(C)N)c(OC)cc1Br | NC(=O)c1cccnc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=21674551",
"source_index=51849",
"source_record_id=51849",
"species=human"
] | [
"pmid=40558500",
"source_index=210297",
"source_record_id=210297",
"species=human"
] | 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__","human","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 | 0.06383 | -1 | -1 | -1 | direct_voting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | FXMWUTGUCAKGQL-UHFFFAOYSA-N | DFPAKSUCGFBDDF-UHFFFAOYSA-N | c1ccccc1 | c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccc(F)cc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlog BBi
- Extra details: The metr... | (A) | train | 48934e0fff8960743dd8e734fdb61e32115256fa8563e012c360ea11e96f72b2 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:201c04717b0bd3bb9c82140631d0804991e608ae240bf8c5f003856a504b43b8 | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:201c04717b0bd3bb9c82140631d0804991e608ae240bf8c5f003856a504b43b8 | BAKVDKPUKWZBCL-MHDJOFBISA-N | CKJGXTXKJOANIB-AIMOZCANSA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccc(F)cc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113031",
"source_record_id=113031"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -2.148 | -1.889 | 0.259 | 1.299803 | {
"nontransfer": 0.1184291803075469,
"transfer": 0.8815708196924531
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 0.259 | 0.199261 | 0.881571 | 1.299803 | 0.881571 | 0.118429 | mixed_v9_record_level | 1 | true | 0.681818 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | CKJGXTXKJOANIB-AIMOZCANSA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-1.889",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -1.889,
"aggregate_max": -1.889,
"aggregate_q1": -1.889,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccccc5)ccc43)nn2)cc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlog BBi
- Extra details: The metric QPlog BBi ... | (A) | train | ad3aac58d9ffb38aafaf13edc0739ee71dfc83601ef2933c9d17798af1ab43da | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:36a17592789873580da2875ec0d5b34231ffc7217298a1cc882225c33f1292bc | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:36a17592789873580da2875ec0d5b34231ffc7217298a1cc882225c33f1292bc | BAKVDKPUKWZBCL-MHDJOFBISA-N | UPALJKYHQIPKHI-DPNNOFEESA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5ccccc5)ccc43)nn2)cc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113026",
"source_record_id=113026"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -2.148 | -2.391 | 0.243 | 1.299803 | {
"nontransfer": 0.10616888396913893,
"transfer": 0.8938311160308611
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 0.243 | 0.186951 | 0.893831 | 1.299803 | 0.893831 | 0.106169 | mixed_v9_record_level | 1 | true | 0.866667 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | UPALJKYHQIPKHI-DPNNOFEESA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.391",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.391,
"aggregate_max": -2.391,
"aggregate_q1": -2.391,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5cccnc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlog BBi
- Extra details: The metric ... | (A) | train | 588d3329b419102ffcf0690a8e9f7a257a0c627c4d6f20d14a63c1eab9b62e94 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:3b40b2656e12d8fd76c8f200260703386e2ae94ed11f5d38090ac633ef6ef73d | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:3b40b2656e12d8fd76c8f200260703386e2ae94ed11f5d38090ac633ef6ef73d | BAKVDKPUKWZBCL-MHDJOFBISA-N | ZJBWGDALCRJASZ-NOPDUFPGSA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5cccnc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113022",
"source_record_id=113022"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -2.148 | -1.926 | 0.222 | 1.299803 | {
"nontransfer": 0.09178362571209275,
"transfer": 0.9082163742879072
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 0.222 | 0.170795 | 0.908216 | 1.299803 | 0.908216 | 0.091784 | mixed_v9_record_level | 1 | true | 0.833333 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | ZJBWGDALCRJASZ-NOPDUFPGSA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-1.926",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -1.926,
"aggregate_max": -1.926,
"aggregate_q1": -1.926,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlog BBi
- Extra details: The metric QPlog BBi is defined in the footn... | (B) | train | 221ee6e5a2bce0a3f1ac54dcf4ea8cc3faeb624124b34ea2836585ced331744b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:424ebffcda0ccd463f4b0e5634e4d9d144d503fe75ec65b49e8e0bd90b718db0 | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:424ebffcda0ccd463f4b0e5634e4d9d144d503fe75ec65b49e8e0bd90b718db0 | BAKVDKPUKWZBCL-MHDJOFBISA-N | QZUMWHZLBZUAIO-UHFFFAOYSA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | Cc1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113011",
"source_record_id=113011"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -2.148 | -0.889 | 1.259 | 1.299803 | {
"nontransfer": 0.9966186190396285,
"transfer": 0.0033813809603715312
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 1.259 | 0.968608 | 0.003381 | 1.299803 | 0.003381 | 0.996619 | mixed_v9_record_level | 0 | true | 0.448718 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | QZUMWHZLBZUAIO-UHFFFAOYSA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | c1ccc(Cn2cc(CN3c4ccccc4Sc4ccccc43)nn2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-0.889",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -0.889,
"aggregate_max": -0.889,
"aggregate_q1": -0.889,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlogBB
- Extra details: QPlogBB is the predicted brain/blood partition coefficie... | (B) | train | 4377e006b4f2620c173355a5ee3e38c2954c60290daece7c619e8db362d351d7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:a33eecf4d7a14a0df14126e87754b638f3b3176922193f76208989f67044bf21 | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:a33eecf4d7a14a0df14126e87754b638f3b3176922193f76208989f67044bf21 | BAKVDKPUKWZBCL-MHDJOFBISA-N | JBQKSGYKEAAGEH-UHFFFAOYSA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | O=Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlogBB",
"pmid=32932211",
"source_index=190273",
"source_record_id=190273"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -2.148 | -0.1 | 2.048 | 1.299803 | {
"nontransfer": 0.9999921597742599,
"transfer": 0.000007840225740043172
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 2.048 | 1.575624 | 0.000008 | 1.299803 | 0.000008 | 0.999992 | mixed_v9_record_level | 0 | true | 0.094737 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | JBQKSGYKEAAGEH-UHFFFAOYSA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | c1ccc(-c2ccn[nH]2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-0.1",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -0.1,
"aggregate_max": -0.1,
"aggregate_q1": -0.1,
"aggregate_q3": -0.1... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccncc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1</SMILES>
- Assay model: In-silico ADME predictions
- Endpoint: QPlog BBi
- Extra details: The metric ... | (B) | train | 6d964b5f85f6f81557025e888799e5922f81a0eca36ac89dfa06265b99630b8a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:554630d2adbdc2b5a6285b2e90e4db861ea62f7e629f1647cdc8f4252e4f0a7c | bbb_martins:0ca8c38dae4b0d7718ba6e9cd996b0f49eb026bce3ebac6f3ee9e13a39256a8b | bbb_martins:554630d2adbdc2b5a6285b2e90e4db861ea62f7e629f1647cdc8f4252e4f0a7c | BAKVDKPUKWZBCL-MHDJOFBISA-N | DZTLWGBNTRJUMU-YLYVUXRMSA-N | N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cccnc5)ccc43)nn2)cc1 | N#Cc1ccc(Cn2cc(CN3c4ccc(/C=N/NC(=O)c5ccncc5)cc4Sc4ccc(C(F)(F)F)cc43)nn2)cc1 | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113019",
"source_record_id=113019"
] | [
"assay_model=In-silico ADME predictions",
"endpoint_name=QPlog BBi",
"pmid=30822714",
"source_index=113024",
"source_record_id=113024"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -2.148 | -3.165 | 1.017 | 1.299803 | {
"nontransfer": 0.9786320423194023,
"transfer": 0.021367957680597745
} | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | logbb | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "logbb",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"logbb\",\"log10_ratio\",\"__unknown__\",\"in silico adme\",\"__unknown__\",\"no_reported_externa... | 1.017 | 0.782426 | 0.021368 | 1.299803 | 0.021368 | 0.978632 | mixed_v9_record_level | 0 | true | 0.712644 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","logbb","log10_ratio","__unknown__","in silico adme","__unknown__","no_reported_external_condition"] | BAKVDKPUKWZBCL-MHDJOFBISA-N | DZTLWGBNTRJUMU-YLYVUXRMSA-N | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1cccnc1 | O=C(NN=Cc1ccc2c(c1)Sc1ccccc1N2Cc1cn(Cc2ccccc2)nn1)c1ccncc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-2.148",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -2.148,
"aggregate_max": -2.148,
"aggregate_q1": -2.148,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-3.165",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -3.165,
"aggregate_max": -3.165,
"aggregate_q1": -3.165,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccn1)c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O</SMILES>
- Assay model: boiled-egg
- BBB permeability label: permeable
- BBB transport label: not_subject_to_efflux
- Endpoint: log... | (A) | train | 7b79d0c4edff48ad91624ac67194d902914e35c8714a79484a69d11999ce5c95 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:efa950e892f3e2da8e9aba01bdcac2fdd5fa7cb51cfb8c4cbcfbea6d5fc1a34e | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:efa950e892f3e2da8e9aba01bdcac2fdd5fa7cb51cfb8c4cbcfbea6d5fc1a34e | NSVLVYSJYPLXSD-FMCGGJTJSA-N | GCTXOZGULRFQNY-UHFFFAOYSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | O=C(Nc1ccccn1)c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=boiled-egg",
"endpoint_name=log Kp",
"pmid=35493018",
"source_index=124679",
"source_record_id=124679",
"unit_text=cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -6.29 | -6.28 | 0.01 | 0.708562 | {
"nontransfer": 0.02065616103324075,
"transfer": 0.9793438389667593
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 0.01 | 0.014113 | 0.979344 | 0.708562 | 0.979344 | 0.020656 | mixed_v9_record_level | 1 | true | 0.139535 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | GCTXOZGULRFQNY-UHFFFAOYSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(Nc1ccccn1)c1cn(Cc2ccccc2)c2ncccc2c1=O | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.28",
"display_unit_text": "cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.28,
"aggregate_max": -6.28,
"aggregate_q1": -6.28,
"aggregate... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O)N1CCCCC1</SMILES>
- Assay model: boiled-egg
- BBB permeability label: permeable
- BBB transport label: not_subject_to_efflux
- Endpoint: log ... | (A) | train | 969acb437aa6700371b977535dac79c433170307250be60ac995e6bf3310a2e6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:e9c245a4f56a34b76a8998095261b360564122666c5d02ad3fc6874af1de3c30 | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:e9c245a4f56a34b76a8998095261b360564122666c5d02ad3fc6874af1de3c30 | NSVLVYSJYPLXSD-FMCGGJTJSA-N | AFLNSYQMWPWUII-UHFFFAOYSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | O=C(c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O)N1CCCCC1 | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=boiled-egg",
"endpoint_name=log Kp",
"pmid=35493018",
"source_index=124686",
"source_record_id=124686",
"unit_text=cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -6.29 | -6.07 | 0.22 | 0.708562 | {
"nontransfer": 0.29005403323933887,
"transfer": 0.7099459667606611
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 0.22 | 0.310488 | 0.709946 | 0.708562 | 0.709946 | 0.290054 | mixed_v9_record_level | 1 | true | 0.113636 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | AFLNSYQMWPWUII-UHFFFAOYSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(c1cn(Cc2ccccc2)c2ncccc2c1=O)N1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.07",
"display_unit_text": "cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.07,
"aggregate_max": -6.07,
"aggregate_q1": -6.07,
"aggregate... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccn1)c1cn(Cc2ccccc2)c2ncccc2c1=O</SMILES>
- Assay model: boiled-egg
- BBB permeability label: permeable
- BBB transport label: not_subject_to_efflux
- Endpoint: log Kp
... | (A) | train | 6be7206d0c9104925ed8497af684cf51d6c0405ce08659c21fd67caa92afe69b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:ee22cbc13478a7d1488cad732babe3ed9a26411c7589875aa8812bb7b37bed80 | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:ee22cbc13478a7d1488cad732babe3ed9a26411c7589875aa8812bb7b37bed80 | NSVLVYSJYPLXSD-FMCGGJTJSA-N | RYIWETLFOXJOQR-UHFFFAOYSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | O=C(Nc1ccccn1)c1cn(Cc2ccccc2)c2ncccc2c1=O | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=boiled-egg",
"endpoint_name=log Kp",
"pmid=35493018",
"source_index=124688",
"source_record_id=124688",
"unit_text=cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | -6.29 | -6.51 | 0.22 | 0.708562 | {
"nontransfer": 0.29005403323933887,
"transfer": 0.7099459667606611
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 0.22 | 0.310488 | 0.709946 | 0.708562 | 0.709946 | 0.290054 | mixed_v9_record_level | 1 | true | 0.142857 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | RYIWETLFOXJOQR-UHFFFAOYSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(Nc1ccccn1)c1cn(Cc2ccccc2)c2ncccc2c1=O | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.51",
"display_unit_text": "cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.51,
"aggregate_max": -6.51,
"aggregate_q1": -6.51,
"aggregate... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1O</SMILES>
- Assay model: BOILED-Egg
- BBB permeability label: permeable
- BBB transport label: not_subject_to_efflux
- Endpoint: Log Kp
- K... | (B) | train | 07461c79ca9b8ddd313a0c1d4ad8651c776c18a6927e659d17f6ee39583b5b83 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:b352648f9cb8b470a2d01c33cdf4132e80433f9949ce204168cf10195d178f3b | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:b352648f9cb8b470a2d01c33cdf4132e80433f9949ce204168cf10195d178f3b | NSVLVYSJYPLXSD-FMCGGJTJSA-N | LETODSGZYCODEQ-QGMBQPNBSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | COc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1O | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126364",
"source_record_id=126364",
"unit_text=cm/s"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -6.29 | -5.22 | 1.07 | 0.708562 | {
"nontransfer": 0.9999849029984819,
"transfer": 0.000015097001518118482
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 1.07 | 1.5101 | 0.000015 | 0.708562 | 0.000015 | 0.999985 | mixed_v9_record_level | 0 | true | 0.287671 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | LETODSGZYCODEQ-QGMBQPNBSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(NN=Cc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-5.22",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -5.22,
"aggregate_max": -5.22,
"aggregate_q1": -5.22,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(NC1CCCCC1)c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O</SMILES>
- Assay model: boiled-egg
- BBB permeability label: permeable
- BBB transport label: not_subject_to_efflux
- Endpoint: log... | (B) | train | c21516ed13945c897cc3aa4018fee46868c0f27de7226820d717d00bd5242cdd | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:83dc5d3ef13e5bd80d934a0de3c02d897dd2152476020eefba0de6a60f791265 | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:83dc5d3ef13e5bd80d934a0de3c02d897dd2152476020eefba0de6a60f791265 | NSVLVYSJYPLXSD-FMCGGJTJSA-N | QABXATZNHCHAOO-UHFFFAOYSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | O=C(NC1CCCCC1)c1cn(Cc2ccc(Cl)cc2)c2ncccc2c1=O | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=boiled-egg",
"endpoint_name=log Kp",
"pmid=35493018",
"source_index=124685",
"source_record_id=124685",
"unit_text=cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -6.29 | -5.61 | 0.68 | 0.708562 | {
"nontransfer": 0.9963043515757839,
"transfer": 0.003695648424216054
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 0.68 | 0.95969 | 0.003696 | 0.708562 | 0.003696 | 0.996304 | mixed_v9_record_level | 0 | true | 0.120879 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | QABXATZNHCHAOO-UHFFFAOYSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2ncccc2c1=O | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-5.61",
"display_unit_text": "cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -5.61,
"aggregate_max": -5.61,
"aggregate_q1": -5.61,
"aggregate... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc(C)n(-c2nc(C)c(C(=O)c3ccc(Cl)cc3)s2)n1</SMILES>
- Assay model: boiled egg (Brain or Intestinal estimated) permeation method
- BBB permeability label: permeable
- BBB transp... | (B) | train | 6d4ee1cfa8d5371dcc42dfb32a9ea393cc7ea2ac41b6693bccf3212208589b56 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:4c55a40588a8c63d0d928e6410565cb0a38dca82b9dbc3074f1e5418a9ff9b65 | bbb_martins:3378105ba924086d31a4510aafa19c2fc1f40c8843c976b306d6d7651d14f426 | bbb_martins:4c55a40588a8c63d0d928e6410565cb0a38dca82b9dbc3074f1e5418a9ff9b65 | NSVLVYSJYPLXSD-FMCGGJTJSA-N | SHYZWUFAKSULJS-UHFFFAOYSA-N | COc1ccc2[nH]cc(/C=N\NC(=O)Cc3c[nH]c4ccccc34)c2c1 | Cc1cc(C)n(-c2nc(C)c(C(=O)c3ccc(Cl)cc3)s2)n1 | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=BOILED-Egg",
"endpoint_name=Log Kp",
"pmid=34958890",
"source_index=126361",
"source_record_id=126361",
"unit_text=cm/s"
] | [
"assay_model=boiled egg (Brain or Intestinal estimated) permeation method",
"endpoint_name=log Kp (cm/s)",
"pmid=39115105",
"source_index=174546",
"source_record_id=174546",
"unit_text=cm/s"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | -6.29 | -4.94 | 1.35 | 0.708562 | {
"nontransfer": 0.9999997097905616,
"transfer": 2.9020943841335433e-7
} | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | log_kp | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "log_kp",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"log_kp\",\"cm/s\",\"__unknown__\",\"boiled-egg\",\"__unknown__\",\"no_reported_external_conditi... | 1.35 | 1.905266 | 0 | 0.708562 | 0 | 1 | mixed_v9_record_level | 0 | true | 0.109756 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","log_kp","cm/s","__unknown__","boiled-egg","__unknown__","no_reported_external_condition"] | NSVLVYSJYPLXSD-FMCGGJTJSA-N | SHYZWUFAKSULJS-UHFFFAOYSA-N | O=C(Cc1c[nH]c2ccccc12)NN=Cc1c[nH]c2ccccc12 | O=C(c1ccccc1)c1cnc(-n2cccn2)s1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "-6.29",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -6.29,
"aggregate_max": -6.29,
"aggregate_q1": -6.29,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "-4.94",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": -4.94,
"aggregate_max": -4.94,
"aggregate_q1": -4.94,
"aggregate_q... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Cl)cc1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- Endpoint: Pe
- Known source ... | (A) | train | 971e88c9000e2221a0ec0d656603791d40bfd5f949f1ca49e77b5e188390ae28 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:50ebf2c4c881a38be72fddc949d6143be80dfa073adec59bf9f9a41e3521a62c | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:50ebf2c4c881a38be72fddc949d6143be80dfa073adec59bf9f9a41e3521a62c | UEODAJCUTWAUHT-UHFFFAOYSA-N | OHHCIRJUIDNYFH-IZZNHLLZSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Cl)cc1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=34371367",
"source_index=43729",
"source_record_id=43729",
"unit_text=10-6 cm/s"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.54 | 12.9 | 3.36 | 9.455094 | {
"nontransfer": 0.39022658888909223,
"transfer": 0.6097734111109078
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 3.36 | 0.355364 | 0.609773 | 9.455094 | 0.609773 | 0.390227 | mixed_v9_record_level | 1 | true | 0.09434 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | OHHCIRJUIDNYFH-IZZNHLLZSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=C(NCc1ccccc1)Oc1ccccc1C1C=CCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "12.9",
"display_unit_text": "10-6 cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 12.9,
"aggregate_max": 12.9,
"aggregate_q1": 12.9,
"aggregate_... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2cc(-c3cccc(NC(=O)c4ccccc4)c3)[nH]n2)cc1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: permeable
- Endpoint: Pe
- Known source measurement: 9.656±0.06
- ... | (A) | train | bf2d2e3cead008dc4c8061b5527f6429482ffeba43cf52edba229c1e4ecbb80f | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:54be213d3232d29e6967f0b43086ac1121535db7a8b001f0a3375652e40b081e | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:54be213d3232d29e6967f0b43086ac1121535db7a8b001f0a3375652e40b081e | UEODAJCUTWAUHT-UHFFFAOYSA-N | BSZISOIKYZCVOH-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | COc1ccc(-c2cc(-c3cccc(NC(=O)c4ccccc4)c3)[nH]n2)cc1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=31271946",
"source_index=116803",
"source_record_id=116803",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.54 | 9.656 | 0.116 | 9.455094 | {
"nontransfer": 0.020286296024031758,
"transfer": 0.9797137039759682
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 0.116 | 0.012269 | 0.979714 | 9.455094 | 0.979714 | 0.020286 | mixed_v9_record_level | 1 | true | 0.225 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | BSZISOIKYZCVOH-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=C(Nc1cccc(-c2cc(-c3ccccc3)n[nH]2)c1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.656±0.06",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.656,
"aggregate_max": 9.656,
"aggregate_q1": 9.656,
... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCC1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: good_penetration
- Endpoint: Pe
- Known source measurement: 6.94 ± 0.32
- PMID: ... | (A) | train | aead512f914661df1cc9a61e1f4a2a45fa57714932040faf2c4a639970f799d3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:dc2fa5ffe70bba2ee4094de0fbd9776dbbae4dd47b689e9f257896ce699ce949 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:dc2fa5ffe70bba2ee4094de0fbd9776dbbae4dd47b689e9f257896ce699ce949 | UEODAJCUTWAUHT-UHFFFAOYSA-N | KJVCTJALFNHNFT-BQYQJAHWSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCC1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=30928712",
"source_index=160180",
"source_record_id=160180",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.54 | 6.94 | 2.6 | 9.455094 | {
"nontransfer": 0.22267254400734549,
"transfer": 0.7773274559926545
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 2.6 | 0.274984 | 0.777327 | 9.455094 | 0.777327 | 0.222673 | mixed_v9_record_level | 1 | true | 0.088608 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | KJVCTJALFNHNFT-BQYQJAHWSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=S(=O)(C=Cc1ccccc1)CC1CCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.94 ± 0.32",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.94,
"aggregate_max": 6.94,
"aggregate_q1": 6.94,
"a... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc(N)nc(CCc2cc(CC[C@H]3CCN3C)cc(F)c2F)c1</SMILES>
- Assay model: PAMPA-BBB assay
- BBB permeability label: good_penetration
- Endpoint: Pe
- Known source measurement: 16.3 × ... | (B) | train | 26f9190b07a24da88e9d2076778d490bff21bfd65fa223acaf0582a2d757614c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:27fd3fb6aa97eab68c783d7451b6633e8cc9d6faf9b4e0fafd2398e71bd3a0f7 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:27fd3fb6aa97eab68c783d7451b6633e8cc9d6faf9b4e0fafd2398e71bd3a0f7 | UEODAJCUTWAUHT-UHFFFAOYSA-N | STGWAFUVRUKRNW-KRWDZBQOSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | Cc1cc(N)nc(CCc2cc(CC[C@H]3CCN3C)cc(F)c2F)c1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=30802056",
"source_index=18886",
"source_record_id=18886",
"unit_text=cm·s^-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.54 | 16.3 | 6.76 | 9.455094 | {
"nontransfer": 0.9588923867471387,
"transfer": 0.04110761325286126
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 6.76 | 0.714959 | 0.041108 | 9.455094 | 0.041108 | 0.958892 | mixed_v9_record_level | 0 | true | 0.149425 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | STGWAFUVRUKRNW-KRWDZBQOSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | c1ccc(CCc2cccc(CCC3CCN3)c2)nc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "16.3 × 10^-6",
"display_unit_text": "cm·s^-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 16.3,
"aggregate_max": 16.3,
"aggregate_q1": 16.3,
"aggr... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1ccc2[nH]cc(C(=O)CCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1</SMILES>
- Assay model: PAMPA-BBB
- Endpoint: Pe
- Known source measurement: 1.77 ± 0.054
- PMID: 28872831
- Source i... | (B) | train | eb066293c2690a8f744547b394b8c421fa6942ef10f67705f710002e53da80f4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:ab032786be002421e5eca7fe2627cc5901bbd0d3325cf0465c6d458df21f96c8 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:ab032786be002421e5eca7fe2627cc5901bbd0d3325cf0465c6d458df21f96c8 | UEODAJCUTWAUHT-UHFFFAOYSA-N | YMWMECZDWCYGDW-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | N#Cc1ccc2[nH]cc(C(=O)CCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=28872831",
"source_index=113465",
"source_record_id=113465",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.54 | 1.77 | 7.77 | 9.455094 | {
"nontransfer": 0.9854827327000826,
"transfer": 0.014517267299917449
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 7.77 | 0.821779 | 0.014517 | 9.455094 | 0.014517 | 0.985483 | mixed_v9_record_level | 0 | true | 0.185567 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | YMWMECZDWCYGDW-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=C(CCN1CCN(c2c3c(nc4ccccc24)CCC3)CC1)c1c[nH]c2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.77 ± 0.054",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.77,
"aggregate_max": 1.77,
"aggregate_q1": 1.77,
"... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- Endpoint: Pe
- Known source measurement: 22.66
- P... | (B) | train | bf1625589a2020816a06337a143b414c7b404ed8e11b4199cb0868ecb64f41e3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:c1e9f25f950b1a1274bfbd9749dcb0be293bea5e4de785c325427d09337c5d87 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:c1e9f25f950b1a1274bfbd9749dcb0be293bea5e4de785c325427d09337c5d87 | UEODAJCUTWAUHT-UHFFFAOYSA-N | QHMBSVQNZZTUGM-ZWKOTPCHSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"pmid=31437780",
"source_index=114097",
"source_record_id=114097",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=34371367",
"source_index=43728",
"source_record_id=43728",
"unit_text=10-6 cm/s"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.54 | 22.66 | 13.12 | 9.455094 | {
"nontransfer": 0.9999486152958613,
"transfer": 0.0000513847041386829
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown... | 13.12 | 1.387612 | 0.000051 | 9.455094 | 0.000051 | 0.999949 | mixed_v9_record_level | 0 | true | 0.069767 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | QHMBSVQNZZTUGM-ZWKOTPCHSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | C1=CC(c2ccccc2)CCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "22.66",
"display_unit_text": "10-6 cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 22.66,
"aggregate_max": 22.66,
"aggregate_q1": 22.66,
"aggreg... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1</SMILES>
- BBB permeability label: low_permeability
- PMID: 30446313
- Source index: 105751
- Sour... | (B) | train | 294342427af758b03745bbd8fb50fdb04f8acb394a418988ec98968129db72fb | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:d524d5fb96d476bc44ebdecb2db11aaa3cf1439fb177bd4144c2e6ed23a89fbd | bbb_martins:d7661f77b00a75be354487ef040751a4ee22f06609ae6f45deefbf94e7bf2606 | bbb_martins:d524d5fb96d476bc44ebdecb2db11aaa3cf1439fb177bd4144c2e6ed23a89fbd | bbb_martins:d7661f77b00a75be354487ef040751a4ee22f06609ae6f45deefbf94e7bf2606 | JDMUPRLRUUMCTL-VIFPVBQESA-N | NSTMGOHPWGQJAU-GYHUNEDQSA-N | CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS | O=C(Nc1ccccc1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35041826",
"source_index=151438",
"source_record_id=151438"
] | [
"pmid=30446313",
"source_index=105751",
"source_record_id=105751"
] | 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 | 0.072165 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JDMUPRLRUUMCTL-VIFPVBQESA-N | NSTMGOHPWGQJAU-GYHUNEDQSA-N | parent:JDMUPRLRUUMCTL-VIFPVBQESA-N | O=C(Nc1ccccc1)C1=CC2Oc3cccc4c3C23CCN(CC2CC2)C(C4)C3C1 | {
"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>CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1</SMILES>
- BBB permeability label: low_permeability
- PMID: 26491099
- Source index: 128572
- Source record ID: 12... | (A) | train | 0f6db3122dbe7c98bfa423c0d615338a7bb087e6d78b41b94489b59964f2035d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:f9ee02f8d68c8e6e14d000d822eebfbdc32f1807d2dbbda93393fee9791e051d | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:f9ee02f8d68c8e6e14d000d822eebfbdc32f1807d2dbbda93393fee9791e051d | *C(C)=O | RMMXLENWKUUMAY-UHFFFAOYSA-N | *C(C)=O | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=1625821",
"source_index=49217",
"source_record_id=49217"
] | [
"pmid=26491099",
"source_index=128572",
"source_record_id=128572"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.061538 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | *C(C)=O | RMMXLENWKUUMAY-UHFFFAOYSA-N | parent:*C(C)=O | c1ccc(-c2ccc(Cn3cnc4ccc(-c5nc6ccccc6[nH]5)cc43)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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>CCCCCCCCCCCC(O)=N[C@@H](CO)C[C@H](O)c1ccccc1</SMILES>
- BBB permeability label: permeable
- PMID: 39450584
- Source index: 261666
- Source record ID: 261666
- Supporting evidenc... | (B) | train | 4239f0395462d53561949294e4017650288491bc68a9083bc9d7f97958fc9609 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:8c9241e2e3e7db8dd16f46a7233fa88aafcce181dc2de7797fa3f33cfa666aa1 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:8c9241e2e3e7db8dd16f46a7233fa88aafcce181dc2de7797fa3f33cfa666aa1 | *C(C)=O | YCAKBKAOFSILDC-RTWAWAEBSA-N | *C(C)=O | CCCCCCCCCCCC(O)=N[C@@H](CO)C[C@H](O)c1ccccc1 | ["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=1625821",
"source_index=49217",
"source_record_id=49217"
] | [
"pmid=39450584",
"source_index=261666",
"source_record_id=261666"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.046512 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | *C(C)=O | YCAKBKAOFSILDC-RTWAWAEBSA-N | parent:*C(C)=O | 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": 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>CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21</SMILES>
- BBB permeability label: permeable
- PMID: 31010235
- Source index: 200252
- Source record ID: 200252
- Supporting ... | (B) | train | 09288901778bda5844beb76042a0242f21752c976cead682bf95f22faaedf4e6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:fe1443d25297ed5fabccf7ac9802f07dc9664488897422a28bca98dcf90b035c | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:fe1443d25297ed5fabccf7ac9802f07dc9664488897422a28bca98dcf90b035c | *C(C)=O | YCBKSSAWEUDACY-IAGOWNOFSA-N | *C(C)=O | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21 | ["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=1625821",
"source_index=49217",
"source_record_id=49217"
] | [
"pmid=31010235",
"source_index=200252",
"source_record_id=200252"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.036364 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | *C(C)=O | YCBKSSAWEUDACY-IAGOWNOFSA-N | parent:*C(C)=O | C1=CC2c3ccccc3OCC2CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21</SMILES>
- BBB permeability label: permeable
- Extra details: Crosses the blood-brain barrier more rapidly than THC.
- PMID: 15629274
-... | (B) | train | 493334c9c82e1676fae4e337b29051b1caeea5d93e2dd56ac61a39253fb4b924 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:91e64ae99bd402f6f3782e44120e03963089ef5dab3729d62056b9b3d7a9baec | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:91e64ae99bd402f6f3782e44120e03963089ef5dab3729d62056b9b3d7a9baec | *C(C)=O | YCBKSSAWEUDACY-UHFFFAOYSA-N | *C(C)=O | CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21 | ["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=1625821",
"source_index=49217",
"source_record_id=49217"
] | [
"pmid=15629274",
"source_index=243289",
"source_record_id=243289"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.036364 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | *C(C)=O | YCBKSSAWEUDACY-UHFFFAOYSA-N | parent:*C(C)=O | C1=CC2c3ccccc3OCC2CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC</SMILES>
- BBB permeability label: low_permeability
- Extra details: The molecule is a CSF1R inhibitor that does not deplete... | (A) | train | 408ec6b5cc666b9f649a02eb1e98e63bcd6b9423185db1a7b1be9a4e07760a59 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:bf824a1e61ade6b169362922add1f4c7c9ffd202176f4b0d75a2f15d429da14e | bbb_martins:a82ae8e3fdc7ae81baccf0d3b904b80c938c2fc19ad61d5578b1452964d177c3 | bbb_martins:bf824a1e61ade6b169362922add1f4c7c9ffd202176f4b0d75a2f15d429da14e | bbb_martins:a82ae8e3fdc7ae81baccf0d3b904b80c938c2fc19ad61d5578b1452964d177c3 | JXNRXNCCROJZFB-NWDGAFQWSA-N | SPMVMDHWKHCIDT-UHFFFAOYSA-N | NC(N)=NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O | COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC | ["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=11378521",
"source_index=71040",
"source_record_id=71040"
] | [
"pmid=34164732",
"source_index=262445",
"source_record_id=262445"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.087912 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JXNRXNCCROJZFB-NWDGAFQWSA-N | SPMVMDHWKHCIDT-UHFFFAOYSA-N | c1ccccc1 | O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)Nc1ccon1 | {
"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>CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1</SMILES>
- BBB permeability label: permeable
- PMID: 14313
- Source index: 151384
- Source record ID: 151384
- Supporting ... | (B) | train | 2e31db3f3c75197112aba07327459c004ac1a546b601efee6457f6550dfb446c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:bf824a1e61ade6b169362922add1f4c7c9ffd202176f4b0d75a2f15d429da14e | bbb_martins:425605cf93dc0b657571ea8a6969a95b06ef9f31f4d6d5ee10eb730c671c6ecd | bbb_martins:bf824a1e61ade6b169362922add1f4c7c9ffd202176f4b0d75a2f15d429da14e | bbb_martins:425605cf93dc0b657571ea8a6969a95b06ef9f31f4d6d5ee10eb730c671c6ecd | JXNRXNCCROJZFB-NWDGAFQWSA-N | VAYOSLLFUXYJDT-RDTXWAMCSA-N | NC(N)=NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O | CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=11378521",
"source_index=71040",
"source_record_id=71040"
] | [
"pmid=14313",
"source_index=151384",
"source_record_id=151384"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.105882 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JXNRXNCCROJZFB-NWDGAFQWSA-N | VAYOSLLFUXYJDT-RDTXWAMCSA-N | c1ccccc1 | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1</SMILES>
- BBB permeability label: high_permeability
- Extra details: The high permeability was predicted based on a log P-value of 1.75 an... | (A) | train | 594b2d1462c606e70038017c770646582a5c918f5c83a33469484e7b59f5fb65 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:f11aa5fe5ba655630cd9eddc02e6e6902f1546179a66bcf0a32aee0be0a9abbf | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:f11aa5fe5ba655630cd9eddc02e6e6902f1546179a66bcf0a32aee0be0a9abbf | DFPAKSUCGFBDDF-COJKEBBMSA-N | OLTZHXYLLRJLST-UHFFFAOYSA-N | NC(=O)c1ccc[13n]c1 | Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=11279278",
"source_index=220877",
"source_record_id=220877",
"species=mice"
] | 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__","mouse","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 | 0.12963 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | OLTZHXYLLRJLST-UHFFFAOYSA-N | c1ccncc1 | N=c1sc2c(n1CC(=O)c1ccccc1)CCCC2 | {
"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@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO</SMILES>
- BBB permeability label: permeable
- PMID: 11356720
- Source index: 11101
- Source record ID... | (A) | train | 06ec7dbeef8347bf0955189038fc31c4286e51b9390b35d68f623a0d50d6ab2e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:49153ba206759b8ab256c22ddd1461f4a3db1b8a1603d466d7d08e4e4e905e66 | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:49153ba206759b8ab256c22ddd1461f4a3db1b8a1603d466d7d08e4e4e905e66 | DFPAKSUCGFBDDF-COJKEBBMSA-N | OMFXVFTZEKFJBZ-HJTSIMOOSA-N | NC(=O)c1ccc[13n]c1 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=11356720",
"source_index=11101",
"source_record_id=11101",
"species=mouse"
] | 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__","mouse","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 | 0.075758 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | OMFXVFTZEKFJBZ-HJTSIMOOSA-N | c1ccncc1 | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 | {
"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@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl</SMILES>
- BBB permeability label: permeable
- Extra details: X-396 was unable to achieve mouse brain conc... | (A) | train | 0eea9acf061b9604905749b070ed6bcd6091a9f5fcf601183caeeafd99495cee | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:97ad7d8bcf92ac98cdbbd2cb5ec991b0da8a239f7c1a3824afbac90c7b3c9adc | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:97ad7d8bcf92ac98cdbbd2cb5ec991b0da8a239f7c1a3824afbac90c7b3c9adc | DFPAKSUCGFBDDF-COJKEBBMSA-N | ONPGOSVDVDPBCY-CQSZACIVSA-N | NC(=O)c1ccc[13n]c1 | C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=23201355",
"source_index=219945",
"source_record_id=219945",
"species=mouse"
] | 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__","mouse","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 | 0.118421 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | ONPGOSVDVDPBCY-CQSZACIVSA-N | c1ccncc1 | O=C(Nc1ccc(C(=O)N2CCNCC2)cc1)c1cc(OCc2ccccc2)cnn1 | {
"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>Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)ccn1</SMILES>
- BBB permeability label: restricted
- Extra details: Described as a ... | (B) | train | dd98bd85572148828233c1a0f0e7e64cc13c70b281ea24799680e7f4bfd43ace | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:c5614a66b6c9776e095f4b5ea42d4c683b46fd24852b9557c525821e0feabb91 | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:c5614a66b6c9776e095f4b5ea42d4c683b46fd24852b9557c525821e0feabb91 | DFPAKSUCGFBDDF-COJKEBBMSA-N | CDBYZSRUFZXRLK-QUCCMNQESA-N | NC(=O)c1ccc[13n]c1 | Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)ccn1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=31669344",
"source_index=183375",
"source_record_id=183375",
"species=mice"
] | 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__","mouse","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 | 0.069767 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | CDBYZSRUFZXRLK-QUCCMNQESA-N | c1ccncc1 | O=C(NC1CC1)C1CC(S(=O)(=O)c2ccc(-c3ccncc3)cc2)CN1C(=O)C1CC1 | {
"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>CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N... | (B) | train | d9334ecbaf7593af956a4591925b44caf34e4a5bf08b5d3293920fde5b2ee402 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:cab6aaf848f8b95132d0ccd5e375dcd64c99cc839f549959d38cbf1700265263 | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:cab6aaf848f8b95132d0ccd5e375dcd64c99cc839f549959d38cbf1700265263 | DFPAKSUCGFBDDF-COJKEBBMSA-N | CEAZRRDELHUEMR-URQXQFDESA-N | NC(=O)c1ccc[13n]c1 | CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H](N)C[C@@H]2N)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C... | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=39054180",
"source_index=177071",
"source_record_id=177071",
"species=mice"
] | 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__","mouse","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 | 0.042254 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | CEAZRRDELHUEMR-URQXQFDESA-N | c1ccncc1 | C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1</SMILES>
- BBB permeability label: poor_penetration
- Extra details: Administered by ICV route because the drug does not penetrate wel... | (B) | train | ed8b886e923a480ac14fd5104f022f2974570a6b8b7dcbe6b72496d430876895 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:8fac4fb1e54138988b21229a6e4e3d2f1ffeb866e6e7d53ff3013b0136fb1108 | bbb_martins:58c5794ffa446f5c39eb85e649b144ca963a985557741875725e0f4eda1a5b0d | bbb_martins:8fac4fb1e54138988b21229a6e4e3d2f1ffeb866e6e7d53ff3013b0136fb1108 | DFPAKSUCGFBDDF-COJKEBBMSA-N | CHQOEHPMXSHGCL-UHFFFAOYSA-N | NC(=O)c1ccc[13n]c1 | O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=2959639",
"source_index=175030",
"source_record_id=175030",
"species=mice"
] | [
"pmid=8319100",
"source_index=151141",
"source_record_id=151141",
"species=mice"
] | 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__","mouse","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 | 0.092593 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","mouse","no_reported_external_condition"] | DFPAKSUCGFBDDF-COJKEBBMSA-N | CHQOEHPMXSHGCL-UHFFFAOYSA-N | c1ccncc1 | O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1ccc2ccc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1</SMILES>
- Assay model: PAMPA–BBB
- BBB permeability label: high_permeability
- BBB transport label: passive_diffusi... | (A) | train | 8dd998bd57effccdc7d916f09396261896c4bee5257e510b4edcfe081f8d986d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:5a375dc24fc98a892b1db1ceb6338ef660935840dffacc239f18cccdbb032a83 | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:5a375dc24fc98a892b1db1ceb6338ef660935840dffacc239f18cccdbb032a83 | XHISNFCRWZVULB-UHFFFAOYSA-N | HZLYSFRTSCJXAA-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | O=c1ccc2ccc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA–BBB",
"endpoint_name=Pe",
"pmid=25812965",
"source_index=47577",
"source_record_id=47577",
"species=porcine",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.2 | 6.96 | 2.24 | 6.927459 | {
"nontransfer": 0.3172386659983839,
"transfer": 0.6827613340016161
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 2.24 | 0.323351 | 0.682761 | 6.927459 | 0.682761 | 0.317239 | mixed_v9_record_level | 1 | true | 0.382022 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | HZLYSFRTSCJXAA-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | O=c1ccc2ccc(OCCCCCCN3CCN(CCNc4c5c(nc6ccccc46)CCCC5)CC3)cc2o1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.96 ± 0.07",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.96,
"aggregate_max": 6.96,
"aggregate_q1": 6.96,
"a... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc2c(c1)C(/C=C/c1n[nH]c(=O)o1)=CCC2</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: good_penetration
- BBB transport label: passive_diffusion
- Endpoint: Pe
- E... | (A) | train | 591038edde924256c77db7bd588eb8e8f0700d689c884f547b922f3c4ca1258d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:80010041b2568b57de39a5ceffd57a31ed57ebd752be3ff8b4bf017e658ce7e4 | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:80010041b2568b57de39a5ceffd57a31ed57ebd752be3ff8b4bf017e658ce7e4 | XHISNFCRWZVULB-UHFFFAOYSA-N | DTZLGFSNOPDVSN-SOFGYWHQSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | COc1ccc2c(c1)C(/C=C/c1n[nH]c(=O)o1)=CCC2 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=32018096",
"source_index=122938",
"source_record_id=122938",
"species=porcine",
"unit_text=cm s^-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.2 | 9 | 0.2 | 6.927459 | {
"nontransfer": 0.02386253333328381,
"transfer": 0.9761374666667162
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 0.2 | 0.028871 | 0.976137 | 6.927459 | 0.976137 | 0.023863 | mixed_v9_record_level | 1 | true | 0.105263 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | DTZLGFSNOPDVSN-SOFGYWHQSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | O=c1[nH]nc(C=CC2=CCCc3ccccc32)o1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.0 * 10^-6",
"display_unit_text": "cm s^-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9,
"aggregate_max": 9,
"aggregate_q1": 9,
"aggregate_q3":... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>[O-][S+](/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- Endpoint: Pe
- Extra details: Predicted as CNS+.
- Known... | (A) | train | 68cb6b3d815c1cffe4c77323de0cd01f482629f2f0f8edc74ef2a02109e800c3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:cebc6b63e420b7f8524bec9195f17394e06f54f67183c7c74eab3adf045feac6 | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:cebc6b63e420b7f8524bec9195f17394e06f54f67183c7c74eab3adf045feac6 | XHISNFCRWZVULB-UHFFFAOYSA-N | RSGRALUGUPVZEX-ZRDIBKRKSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | [O-][S+](/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=24697335",
"source_index=7319",
"source_record_id=7319",
"species=porcine",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 9.2 | 9.1 | 0.1 | 6.927459 | {
"nontransfer": 0.020721446198773363,
"transfer": 0.9792785538012266
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 0.1 | 0.014435 | 0.979279 | 6.927459 | 0.979279 | 0.020721 | mixed_v9_record_level | 1 | true | 0.129412 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | RSGRALUGUPVZEX-ZRDIBKRKSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | C(=Cc1ccccc1)[SH+]CCCc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.1 ± 0.6",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.1,
"aggregate_max": 9.1,
"aggregate_q1": 9.1,
"aggreg... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>ON=Cc1nc(CCCCN2CCOCC2)ccc1O</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- BBB transport label: passive_diffusion
- Endpoint: Pe
- Extra details... | (B) | train | f438f64e67f41b782dc5d13852f14203236d70131f2abc71a36df52307e62346 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:755a80377223f1de156585b4cfd1a38d6e5cba755bed37ce4747db47534f97e1 | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:755a80377223f1de156585b4cfd1a38d6e5cba755bed37ce4747db47534f97e1 | XHISNFCRWZVULB-UHFFFAOYSA-N | PLDGQRNHDXKJKL-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | ON=Cc1nc(CCCCN2CCOCC2)ccc1O | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=29672968",
"source_index=23834",
"source_record_id=23834",
"species=porcine",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.2 | 6.1 | 3.1 | 6.927459 | {
"nontransfer": 0.6165536242252915,
"transfer": 0.3834463757747085
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 3.1 | 0.447495 | 0.383446 | 6.927459 | 0.383446 | 0.616554 | mixed_v9_record_level | 0 | true | 0.122222 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | PLDGQRNHDXKJKL-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | c1ccc(CCCCN2CCOCC2)nc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.1 ± 0.5",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.1,
"aggregate_max": 6.1,
"aggregate_q1": 6.1,
"aggreg... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nc(NCC3CCN(Cc4ccccc4C)CC3)sc2-c2ccc(OC)cc2)cc1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: good_penetration
- BBB transport label: passive_diffusion
-... | (B) | train | 89bdd5e236244e92a9c8b395ec1523ccdb1a17cd2ffb2c7969f727772bcb8540 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:f009fac7b1df134afcac592c88490a39db92bf29589cfd065144fb141c59f7ce | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:f009fac7b1df134afcac592c88490a39db92bf29589cfd065144fb141c59f7ce | XHISNFCRWZVULB-UHFFFAOYSA-N | LGYZVNPECLNTJE-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | COc1ccc(-c2nc(NCC3CCN(Cc4ccccc4C)CC3)sc2-c2ccc(OC)cc2)cc1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=27253679",
"source_index=185757",
"source_record_id=185757",
"species=porcine",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.2 | 12.3 | 3.1 | 6.927459 | {
"nontransfer": 0.6165536242252921,
"transfer": 0.38344637577470786
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 3.1 | 0.447495 | 0.383446 | 6.927459 | 0.383446 | 0.616554 | mixed_v9_record_level | 0 | true | 0.13 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | LGYZVNPECLNTJE-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | c1ccc(CN2CCC(CNc3nc(-c4ccccc4)c(-c4ccccc4)s3)CC2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "12.3±0.8",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 12.3,
"aggregate_max": 12.3,
"aggregate_q1": 12.3,
"aggr... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Fc1cc(F)cc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: good_penetration
- BBB transport label: passive_diff... | (B) | train | dd0c8c0a7af890fefa04187dc9d668a467e3bc06d0b3069f338be1977ad27734 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:96c71d5ea217ddfd00fcc90b7572004f58f9888e3c0196a7d9a64f884f8d351b | bbb_martins:9880ef58c2b21f9f98ed58171625f56f10cd2872d344a0ef7d8a70b26badf937 | bbb_martins:96c71d5ea217ddfd00fcc90b7572004f58f9888e3c0196a7d9a64f884f8d351b | XHISNFCRWZVULB-UHFFFAOYSA-N | AVJSOHMZQDCZLD-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | Fc1cc(F)cc(CN2CCC(CNc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=16420031",
"source_index=121325",
"source_record_id=121325",
"species=porcine",
"unit_text=10-6 cm s-1"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"pmid=27253679",
"source_index=185755",
"source_record_id=185755",
"species=porcine",
"unit_text=10-6 cm s-1"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | far | 9.2 | 12.5 | 3.3 | 6.927459 | {
"nontransfer": 0.6821460275623974,
"transfer": 0.31785397243760266
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | apparent_permeability | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "apparent_permeability",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"pig\",\"n... | 3.3 | 0.476365 | 0.317854 | 6.927459 | 0.317854 | 0.682146 | mixed_v9_record_level | 0 | true | 0.088235 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","pig","no_reported_external_condition"] | XHISNFCRWZVULB-UHFFFAOYSA-N | AVJSOHMZQDCZLD-UHFFFAOYSA-N | O=C(CCCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12 | c1ccc(CN2CCC(CNc3nc(-c4ccccc4)c(-c4ccccc4)s3)CC2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.2 ± 0.4",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.2,
"aggregate_max": 9.2,
"aggregate_q1": 9.2,
"aggreg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "12.5±1.3",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 12.5,
"aggregate_max": 12.5,
"aggregate_q1": 12.5,
"aggr... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ncccn1</SMILES>
- BBB permeability label: good_penetration
- PMID: 39125796
- Source index: 298153
- Source record ID: 298153
- Sup... | (B) | train | 4638a75771fa16a477706da5e42348f61e4b26e92881a7cc34631a567e7ff14e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:576d979290e8a8b49a3b1b1cc0caa78e58de4649170b4f8e3c1e1d064ed13a73 | bbb_martins:dbe4d9078f5bcf20d15a392b7def0975fc590384617a12ca22b6768e25c1461c | bbb_martins:576d979290e8a8b49a3b1b1cc0caa78e58de4649170b4f8e3c1e1d064ed13a73 | bbb_martins:dbe4d9078f5bcf20d15a392b7def0975fc590384617a12ca22b6768e25c1461c | SBHUSIRETWEGHQ-UHFFFAOYSA-N | WHNQNKYKDSLDKM-UHFFFAOYSA-N | Cc1ccccc1NC(=[NH2+])Nc1ccccc1C.Cc1ccccc1NC(=[NH2+])Nc1ccccc1C.O=S(=O)([O-])c1cccc2c1C1=Nc3c4ccccc4c4[n]3[Cu-2]35[n]6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3cccc(S(=O)(=O)[O-])c36)=NC2=[N+]15 | N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)Nc1ncccn1 | ["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=20354147",
"source_index=131595",
"source_record_id=131595"
] | [
"pmid=39125796",
"source_index=298153",
"source_record_id=298153"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.109756 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | SBHUSIRETWEGHQ-UHFFFAOYSA-N | WHNQNKYKDSLDKM-UHFFFAOYSA-N | c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 | O=C(CSc1cccc(-c2ccccc2)n1)Nc1ncccn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1</SMILES>
- Assay system: SwissADME computational prediction (Boiled Egg analysis)
- Confidence: 0.9
- Evidence... | (A) | train | 0ac877cd497e2fec08e78a444b5d50bf16f6e374b70c86186ee3995cacfb9eba | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:ee4184e91add1631f17e94507d7756a80c65306f3d1d3d41b2189ea2bf8d6ec2 | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:ee4184e91add1631f17e94507d7756a80c65306f3d1d3d41b2189ea2bf8d6ec2 | BHPNXFYJIKDOJX-UHFFFAOYSA-N | LYDZCXVWCFJAKQ-ZFGGDYGUSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1 | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=SwissADME computational prediction (Boiled Egg analysis)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:10724667",
"paragraph_idx=25",
"pmid=40076971",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.089109 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | LYDZCXVWCFJAKQ-ZFGGDYGUSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | O=C(c1ccccc1)C1CC=CCC1c1ccccc1 | {
"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>Nc1nccc(N2CCN(c3ccccc3F)CC2)n1</SMILES>
- Assay system: Computational prediction (BOILED-Egg model)
- Confidence: 0.95
- Evidence type: qualitative_transporter_claim
- Extra det... | (A) | train | 5e932d175a6b0d6f26cedd74234289e818cfafc464647b52cb3640671c56db31 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:74fc618ac079dfbca83f8bda725ec52d491954b13e6c184168450278a7cc83d6 | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:74fc618ac079dfbca83f8bda725ec52d491954b13e6c184168450278a7cc83d6 | BHPNXFYJIKDOJX-UHFFFAOYSA-N | OEXXTPPBKWVUTM-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | Nc1nccc(N2CCN(c3ccccc3F)CC2)n1 | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=Computational prediction (BOILED-Egg model)",
"confidence=0.95",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_12",
"global_identifier=SMILES:18361753",
"paragraph_idx=80",
"pmid=36276298",
"qualifying_conditions=in silico prediction",
"source_record_id=ext_12",
"... | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.121951 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | OEXXTPPBKWVUTM-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | c1ccc(N2CCN(c3ccncn3)CC2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21</SMILES>
- Assay system: BOILED-Egg analysis (computational prediction)
- Confidence: 0.8
- Evidence type: qualitative_transporter_clai... | (A) | train | 28b2fe32ab8e16287f85f441be72abffb12bfdab8156c5936449ab2bcf408971 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:5b02380ef5135120b27e7e06f0e22900d9929248f533ed61be41401efe6db343 | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:5b02380ef5135120b27e7e06f0e22900d9929248f533ed61be41401efe6db343 | BHPNXFYJIKDOJX-UHFFFAOYSA-N | OGJPXUAPXNRGGI-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=BOILED-Egg analysis (computational prediction)",
"confidence=0.8",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_4",
"global_identifier=SMILES:8115169",
"paragraph_idx=46",
"pmid=34351937",
"source_record_id=ext_4",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.13934654957299475,
"transfer": 0.8606534504270053
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 0 | null | 0.860653 | null | 0.860653 | 0.139347 | mixed_v9_record_level | 1 | true | 0.106383 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | OGJPXUAPXNRGGI-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | O=c1cc[nH]c2cc(N3CCNCC3)ccc12 | {
"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>COc1ccc(C(=O)C(=NO)c2ccc(F)cc2)cc1</SMILES>
- Assay system: SwissADME web-server prediction; BOILED-Egg chart
- Confidence: 0.95
- Evidence type: qualitative_transporter_claim
-... | (B) | train | b5d19c5b8d9165207d04872a29fdbf89dee6f5bb1d93f412917a146775ece6ab | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:1b24dffc68d5d06e66c167811478354a713ec8e95e5600c3abf253c5d46da62d | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:1b24dffc68d5d06e66c167811478354a713ec8e95e5600c3abf253c5d46da62d | BHPNXFYJIKDOJX-UHFFFAOYSA-N | QQKJHCVJEDGOJE-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | COc1ccc(C(=O)C(=NO)c2ccc(F)cc2)cc1 | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=SwissADME web-server prediction; BOILED-Egg chart",
"confidence=0.95",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:11146486",
"paragraph_idx=69",
"pmid=32641939",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.047059 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | QQKJHCVJEDGOJE-UHFFFAOYSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | N=C(C(=O)c1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2</SMILES>
- Assay system: SwissADME BOILED-EGG computational prediction
- Confidence: 0.9
- Evidence type: qualitative_tran... | (B) | train | 167ea0f27cea09f659dc02e0849629d4698c2158cc472615d5fea70c49cd3fdc | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:5712c9adbfa982118975cbcc7ccfc8695c53f89d42cc7819125685fa656ef59c | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:5712c9adbfa982118975cbcc7ccfc8695c53f89d42cc7819125685fa656ef59c | BHPNXFYJIKDOJX-UHFFFAOYSA-N | QRYRORQUOLYVBU-VBKZILBWSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2 | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=SwissADME BOILED-EGG computational prediction",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_6",
"global_identifier=SMILES:3013568",
"paragraph_idx=93",
"pmid=37147518",
"source_record_id=ext_6",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.074468 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | QRYRORQUOLYVBU-VBKZILBWSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | c1ccc2c(c1)CCC1CCCCC21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O</SMILES>
- Assay system: SwissADME BOILED-Egg model prediction
- Confidence: 0.7
- Evidence type: qualitative_transporter_claim
- Extra d... | (B) | train | 17911da8727dcbb1b7dca6165bc92da817366e84a0c1347f2a4291b7a9dfce90 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:a3bbd4314e427f2be5f18f87569230ee83da3329c2c3b882478b19e526cc4563 | bbb_martins:5e5cfe8aee54edf982ef41bf7146c9f6ba85da4f5c2da35a6d3feb62aa5d98bc | bbb_martins:a3bbd4314e427f2be5f18f87569230ee83da3329c2c3b882478b19e526cc4563 | BHPNXFYJIKDOJX-UHFFFAOYSA-N | RCFDOSNHHZGBOY-ACZMJKKPSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=SwissADME boiled-egg chart prediction (computational)",
"confidence=0.9",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_1",
"global_identifier=SMILES:22317473",
"paragraph_idx=130",
"pmid=41040916",
"source_record_id=ext_1",
"transporter_identifier=UniProt:P06795"
] | [
"assay_system=SwissADME BOILED-Egg model prediction",
"confidence=0.7",
"evidence_type=qualitative_transporter_claim",
"extraction_id=ext_2",
"global_identifier=SMILES:7617918",
"paragraph_idx=75",
"pmid=38542530",
"source_record_id=ext_2",
"transporter_identifier=UniProt:P06795"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.949164023279871,
"transfer": 0.05083597672012895
} | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | efflux_substrate_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "efflux_substrate_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"efflux_transport\",\"efflux_substrate_outcome\",\"binary_outcome_class\",\"efflux_substrate_bina... | 1 | null | 0.050836 | null | 0.050836 | 0.949164 | mixed_v9_record_level | 0 | true | 0.012048 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_substrate_outcome","binary_outcome_class","efflux_substrate_binary.v1","UniProt:P06795","qualitative_transporter_claim","boiled-egg prediction","__unknown__"] | BHPNXFYJIKDOJX-UHFFFAOYSA-N | RCFDOSNHHZGBOY-ACZMJKKPSA-N | c1ccc(-n2cc(C3CC(c4nc5ccccc5[nH]4)=NN3)c(-c3cc4ccccc4o3)n2)cc1 | parent:RCFDOSNHHZGBOY-ACZMJKKPSA-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>[2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC</SMILES>
- BBB permeability label: restricted
- Extra details: The molecule is designated as a peripherally ... | (B) | train | 02d11f7deb44151e2538f7c62754683ca8d333e02337e42a52f9c736a09a10ff | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:c79685e67eb30fe37c018585455eb3092dc21402a6d3edab9a997916ba882574 | bbb_martins:65dc0f9bd936180d06ed89865426498972956ceefe3173a8220cd03e94b97b7a | bbb_martins:c79685e67eb30fe37c018585455eb3092dc21402a6d3edab9a997916ba882574 | bbb_martins:65dc0f9bd936180d06ed89865426498972956ceefe3173a8220cd03e94b97b7a | NDTYTMIUWGWIMO-UHFFFAOYSA-N | BZZKEPGENYLQSC-FIBGUPNXSA-N | C=C(C)C1CC=C(CO)CC1 | [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC | ["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=34959448",
"source_index=5215",
"source_record_id=5215"
] | [
"pmid=40127268",
"source_index=141448",
"source_record_id=141448"
] | 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 | 0.1 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | NDTYTMIUWGWIMO-UHFFFAOYSA-N | BZZKEPGENYLQSC-FIBGUPNXSA-N | C1=CCCCC1 | O=C(Nc1cc(Nc2cccc(-c3nc[nH]n3)c2)cnn1)C1CC1 | {
"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>[Cu]</SMILES>
- BBB permeability label: permeable
- Extra details: The passage specifies 'free Cu'.
- PMID: 30732881
- Source index: 123920
- Source record ID: 123920
- Supporti... | (A) | train | 3aac19a765246d5301b455b95652062fe15c49334887b88590b134162022d3ca | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:eb81c4c2b2cf5a55b6cdf7c089d31336b05a53521ffa381050ec5694fa84ecbd | bbb_martins:5c58308c26eb9c00b730fbe83ca5262c2616d57adf44ba7d66a5ac675954ace2 | bbb_martins:eb81c4c2b2cf5a55b6cdf7c089d31336b05a53521ffa381050ec5694fa84ecbd | bbb_martins:5c58308c26eb9c00b730fbe83ca5262c2616d57adf44ba7d66a5ac675954ace2 | UKZKMDJIOCUOOO-HCWSKCQFSA-N | RYGMFSIKBFXOCR-UHFFFAOYSA-N | [N-]=[N+]=N[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O | [Cu] | ["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=10618686",
"source_index=142134",
"source_record_id=142134"
] | [
"pmid=30732881",
"source_index=123920",
"source_record_id=123920"
] | 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 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | UKZKMDJIOCUOOO-HCWSKCQFSA-N | RYGMFSIKBFXOCR-UHFFFAOYSA-N | O=c1ncccn1C1CCCO1 | parent:RYGMFSIKBFXOCR-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": 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>Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 21148657
- Source index: 298044
- Source record ID: 298044
- Supporting evid... | (B) | train | 1ed41ccc2ea4a6f45e2ac7e4a55d5c2252b24b560f9bdce84f34738beea009ac | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:eb81c4c2b2cf5a55b6cdf7c089d31336b05a53521ffa381050ec5694fa84ecbd | bbb_martins:9e5ab7d5b18b857003b4579ae3ea1b6a0ac09da2ba5776a66fff1e32c048c1e2 | bbb_martins:eb81c4c2b2cf5a55b6cdf7c089d31336b05a53521ffa381050ec5694fa84ecbd | bbb_martins:9e5ab7d5b18b857003b4579ae3ea1b6a0ac09da2ba5776a66fff1e32c048c1e2 | UKZKMDJIOCUOOO-HCWSKCQFSA-N | LNPDTQAFDNKSHK-UHFFFAOYSA-N | [N-]=[N+]=N[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O | Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=10618686",
"source_index=142134",
"source_record_id=142134"
] | [
"pmid=21148657",
"source_index=298044",
"source_record_id=298044"
] | 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 | 0.094595 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | UKZKMDJIOCUOOO-HCWSKCQFSA-N | LNPDTQAFDNKSHK-UHFFFAOYSA-N | O=c1ncccn1C1CCCO1 | c1ccc(-c2conc2-c2ccccc2)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>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)[C@@H]5CC[C@]43C)[C@H]12</SMILES>
- BBB permeability label: permeable
- Extra details: Permeability is d... | (A) | train | 051462dd3036b0a9760ab965b15e2ac10b007fed5999ad4f5cabbce25f40ef56 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:059607aee1d73f6b4baac8dd1dcbca26e96b311518402a95a38fd38b40de3287 | bbb_martins:7ab88638569538d1598d13d42eb64a9240e0ff780051a621d78b3fe4d73693c6 | bbb_martins:059607aee1d73f6b4baac8dd1dcbca26e96b311518402a95a38fd38b40de3287 | bbb_martins:7ab88638569538d1598d13d42eb64a9240e0ff780051a621d78b3fe4d73693c6 | XIINYOJWNGOUPF-UHFFFAOYSA-N | FSLPMRQHCOLESF-SFMCKYFRSA-N | NCCc1ccc(Oc2ccc(O)cc2)c(I)c1 | 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)[C@@H]5CC[C@]43C)[C@H]12 | ["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=37511328",
"source_index=266604",
"source_record_id=266604"
] | [
"pmid=34708068",
"source_index=146695",
"source_record_id=146695"
] | 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 | 0.039474 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | XIINYOJWNGOUPF-UHFFFAOYSA-N | FSLPMRQHCOLESF-SFMCKYFRSA-N | c1ccc(Oc2ccccc2)cc1 | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(O)/C=C/c1ccc(O)c(O)c1</SMILES>
- BBB permeability label: impermeable
- PMID: 36361861
- Source index: 162568
- Source record ID: 162568
- Supporting evidence: Chlorogenic ac... | (B) | train | 3d9b360e3f53b76b9f7eeef159929eaa2b04a39a559cf71976a4ac1c1ebe5da5 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:059607aee1d73f6b4baac8dd1dcbca26e96b311518402a95a38fd38b40de3287 | bbb_martins:0f8f435122640bc73ec846eeec3bf095e0192d0b7925d4dcf8abd82df56a71c1 | bbb_martins:059607aee1d73f6b4baac8dd1dcbca26e96b311518402a95a38fd38b40de3287 | bbb_martins:0f8f435122640bc73ec846eeec3bf095e0192d0b7925d4dcf8abd82df56a71c1 | XIINYOJWNGOUPF-UHFFFAOYSA-N | QAIPRVGONGVQAS-DUXPYHPUSA-N | NCCc1ccc(Oc2ccc(O)cc2)c(I)c1 | O=C(O)/C=C/c1ccc(O)c(O)c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=37511328",
"source_index=266604",
"source_record_id=266604"
] | [
"pmid=36361861",
"source_index=162568",
"source_record_id=162568"
] | 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 | 0.117647 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | XIINYOJWNGOUPF-UHFFFAOYSA-N | QAIPRVGONGVQAS-DUXPYHPUSA-N | c1ccc(Oc2ccccc2)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>Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2</SMILES>
- BBB permeability label: impermeable
- PMID: 33895960
- Source index: 171815
- Source record ID: 171815
- Sup... | (B) | train | 2e4bc9496c417b7b3feddaa8c2b432e0ae793fcbe457dd1d86f41ed759011f12 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:49c024435ea12139971f43146e2be7157f5b5fb6c9d499e1bd50e4f4bf5a63e4 | bbb_martins:2f6eb945b8ede0fd265ab420c4c88d328553bd0d4c1e1e0736896ff60141f7a6 | bbb_martins:49c024435ea12139971f43146e2be7157f5b5fb6c9d499e1bd50e4f4bf5a63e4 | bbb_martins:2f6eb945b8ede0fd265ab420c4c88d328553bd0d4c1e1e0736896ff60141f7a6 | KQWVAUSXZDRQPZ-UMTXDNHDSA-N | NPZURSSRSCOLGW-UHFFFAOYSA-N | C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C | Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)C=C(c1cc3ccccc3oc1=O)O2 | ["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=17599812",
"source_index=280056",
"source_record_id=280056"
] | [
"pmid=33895960",
"source_index=171815",
"source_record_id=171815"
] | 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 | 0.07619 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | KQWVAUSXZDRQPZ-UMTXDNHDSA-N | NPZURSSRSCOLGW-UHFFFAOYSA-N | c1ccc(C(c2ccccc2)N2CCNCC2)cc1 | O=c1[nH]cnc2c1C(c1ccccc1)C=C(c1cc3ccccc3oc1=O)O2 | {
"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)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)c1</SMILES>
- Assay model: SwissADME and PreADMET web servers
- BBB permeability label: impermeable
- BBB transport label: not_subject_to... | (A) | train | 6a104a499f15408a827546d9effd264f35460afa9577d0be6936507b628ba4b1 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:edd623f865c8897a70a1c289ed778194e04bfd7a4b8a0ff9f86f69c0021db0e2 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:edd623f865c8897a70a1c289ed778194e04bfd7a4b8a0ff9f86f69c0021db0e2 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HEJAFZFLVQINJF-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | COc1cc(OC)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=SwissADME and PreADMET web servers",
"pmid=36553788",
"source_index=215617",
"source_record_id=215617"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.058824 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HEJAFZFLVQINJF-UHFFFAOYSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N=c1c2sc3sc4c(=N)n(-c5ccccc5)c(=O)[nH]c4c3c2[nH]c(=O)n1-c1ccccc1</SMILES>
- Assay model: SwissADME Web server
- BBB permeability label: low_permeability
- PMID: 36530244
- Sourc... | (A) | train | f362ff2865f4202e8456840f48563bfe82c1ab1f13ded5f7ec1dcda1591fc575 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:ba0878e61f7a565f87a9788568a6b050922a2d1fe097254a04576fbc7840b4d1 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:ba0878e61f7a565f87a9788568a6b050922a2d1fe097254a04576fbc7840b4d1 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HELBCVVRIYNJEB-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | N=c1c2sc3sc4c(=N)n(-c5ccccc5)c(=O)[nH]c4c3c2[nH]c(=O)n1-c1ccccc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=SwissADME Web server",
"pmid=36530244",
"source_index=171018",
"source_record_id=171018"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.12987 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HELBCVVRIYNJEB-UHFFFAOYSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | N=c1c2sc3sc4c(=N)n(-c5ccccc5)c(=O)[nH]c4c3c2[nH]c(=O)n1-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>CNS(=O)(=O)c1ccc(NC(=S)c2c(C(N)=O)ccc3c2C(=O)c2ccccc2C3=O)cc1</SMILES>
- Assay model: SwissADME
- BBB permeability label: impermeable
- BBB transport label: not_subject_to_efflu... | (A) | train | 4eefdadb42d6d248b7b01f3e697f99cb8ff9f3413a464f0c4cd155c02dd8193e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:19403a89e2c94297a1a484d8b808d1d414d50ff74c360307aa24cd7c7779f692 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:19403a89e2c94297a1a484d8b808d1d414d50ff74c360307aa24cd7c7779f692 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HFIXNELHLFVSEW-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | CNS(=O)(=O)c1ccc(NC(=S)c2c(C(N)=O)ccc3c2C(=O)c2ccccc2C3=O)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=SwissADME",
"pmid=38542320",
"source_index=178058",
"source_record_id=178058"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.10989 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | HFIXNELHLFVSEW-UHFFFAOYSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | O=C1c2ccccc2C(=O)c2c1cccc2C(=S)Nc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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>CCCN(CCC)Cn1c(=O)oc2cc(C(=O)C=Cc3ccc(C(F)(F)F)cc3)ccc21</SMILES>
- Assay model: SwissADME
- BBB permeability label: permeable
- PMID: 34385868
- Source index: 181381
- Source re... | (B) | train | 981cf5bce8a490f72fa6334f94813e68f5359432af10a96b94e4970e90b6af7e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:ad3271be05edb59b7368b25d734ea6c6425cd58cd4dcf935f495a26a87d72938 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:ad3271be05edb59b7368b25d734ea6c6425cd58cd4dcf935f495a26a87d72938 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFUCPQIDPCPUSQ-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | CCCN(CCC)Cn1c(=O)oc2cc(C(=O)C=Cc3ccc(C(F)(F)F)cc3)ccc21 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=SwissADME",
"pmid=34385868",
"source_index=181381",
"source_record_id=181381"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.186813 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFUCPQIDPCPUSQ-UHFFFAOYSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | O=C(C=Cc1ccccc1)c1ccc2[nH]c(=O)oc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N</SMILES>
- Assay model: classification model (Suenderhauf et al., 2012)
- BBB permeability label: permeable
- PMID: 35004610
- Sou... | (B) | train | 1ab001d30e7d99a49ed796572170992901c6f6c148a6aaac2640fc4e7309a06e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:bb0eb9e129d337144da82a46c0f723cc7a38f600e22609e5187f54ee67e144b6 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:bb0eb9e129d337144da82a46c0f723cc7a38f600e22609e5187f54ee67e144b6 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFWOXAZWFQDBHN-HOTGVXAUSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=classification model (Suenderhauf et al., 2012)",
"pmid=35004610",
"source_index=56758",
"source_record_id=56758"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.113402 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFWOXAZWFQDBHN-HOTGVXAUSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | O=C(NCC(=O)N1CCCC1)OCc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1</SMILES>
- Assay model: ADME/T value prediction
- BBB permeability label: good_penetration
- PMID: 34577028
- Source index... | (B) | train | 142758e764f32cb6bc1748c474ae54b1820e7bf7fb9f38eaf600e76b239c727a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:be965c0a17ceea90c9443d67e2dc5a3e3f5d369ffb14975c0b970a4ad4e49636 | bbb_martins:def2b7139e850bbb8a6ff2f48d781bb36967049cbd1e86362b5cbfaae37b1772 | bbb_martins:be965c0a17ceea90c9443d67e2dc5a3e3f5d369ffb14975c0b970a4ad4e49636 | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFWRLWQCGDEDDC-UHFFFAOYSA-N | Cc1nn(-c2ccccc2)c(-n2nnc3ccccc32)c1/C=C/C(=O)c1ccc(-n2cccc2)cc1 | O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=SwissADME tool",
"pmid=40376662",
"source_index=188768",
"source_record_id=188768"
] | [
"assay_model=ADME/T value prediction",
"pmid=34577028",
"source_index=119113",
"source_record_id=119113"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__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 | 0.070707 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico prediction","__unknown__","no_reported_external_condition"] | WUZDBNNKKMOZRE-ISLYRVAYSA-N | FFWRLWQCGDEDDC-UHFFFAOYSA-N | O=C(C=Cc1cnn(-c2ccccc2)c1-n1nnc2ccccc21)c1ccc(-n2cccc2)cc1 | O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(Cc2ccccc2)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>[18F]c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 37238166
- Source index: 87948
- Source record ID: 87948
- Supporting evidence... | (A) | train | 0a80e05c0979eccdb926b91786c08bd12546aba61c5ae6fc662752225265ba99 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:f6886a0b1c270e8387a1f449debbe4543660b8b3af971b455b5d04ecbe73e750 | bbb_martins:1652fbe84821af591248bae6055bf699619569b22ffe8e5382afa2248627b7cc | bbb_martins:f6886a0b1c270e8387a1f449debbe4543660b8b3af971b455b5d04ecbe73e750 | bbb_martins:1652fbe84821af591248bae6055bf699619569b22ffe8e5382afa2248627b7cc | SGKRLCUYIXIAHR-AKNGSSGZSA-N | LZNSXAAOXCUXIS-GKTGUEEDSA-N | C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.Cl | [18F]c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=28942680",
"source_index=86707",
"source_record_id=86707"
] | [
"pmid=37238166",
"source_index=87948",
"source_record_id=87948"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.057471 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | SGKRLCUYIXIAHR-AKNGSSGZSA-N | LZNSXAAOXCUXIS-GKTGUEEDSA-N | O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1 | c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O</SMILES>
- BBB permeability label: poor_penetration
- PMID: 14... | (A) | train | e6a2647576f10b347d4fa43d604e91308985a975fd28d10ab079b7a16623243f | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:e39dd4506aaa472eb37c7738c152f612510a262fdf67e326749b49ac5936bbfb | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:e39dd4506aaa472eb37c7738c152f612510a262fdf67e326749b49ac5936bbfb | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NLVFBUXFDBBNBW-PBSUHMDJSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=143719",
"source_index=88253",
"source_record_id=88253",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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 | 0.069444 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NLVFBUXFDBBNBW-PBSUHMDJSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32</SMILES>
- BBB permeab... | (A) | train | b193555451f89bf602e79d48cc50f99cd80b766b150befee3f24e65a8d43ff50 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:5d421ee743bd830ad16200440b7d7af113dc926e8fbaebfc50793d86a2edcc47 | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:5d421ee743bd830ad16200440b7d7af113dc926e8fbaebfc50793d86a2edcc47 | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NMDYYWFGPIMTKO-KLCPSUAYSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)C[N@](Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=35582143",
"source_index=128300",
"source_record_id=128300",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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 | 0.134454 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NMDYYWFGPIMTKO-KLCPSUAYSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | C1=CC2CCC3Nc4ccc(C5CC6CCCN(Cc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)c1ncn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N</SMILES>
- BBB permeability label: impermeable
- PMID: 10896297
- Source index: 273911
- Source record ID: 273911
- Spe... | (A) | train | 8d34f42250bcb38ce24752c5dbd22a580efcee07a1765a3b0f19216e5cbc302a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:c83e43aef94f7a9c47079769df5c8f346ee9ca7ab69522cd40c30737230b97f4 | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:c83e43aef94f7a9c47079769df5c8f346ee9ca7ab69522cd40c30737230b97f4 | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NOTGFIUVDGNKRI-BDXYJKHTSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | NC(=O)c1ncn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=10896297",
"source_index=273911",
"source_record_id=273911",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | NOTGFIUVDGNKRI-BDXYJKHTSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | c1cn(C2CCCO2)cn1 | {
"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>Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1</SMILES>
- BBB permeability label: permeable
- PMID: 33172113
- Source index: 125594
- Source record ID: 12... | (B) | train | 74f5436af745bea7b17815315e4808680c8c51aec7b8e0a5017675e127725886 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:316c572bff6f9ef09048084a15d79404f4e7b314ed4edb88d2bc34eb4fc0a47c | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:316c572bff6f9ef09048084a15d79404f4e7b314ed4edb88d2bc34eb4fc0a47c | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VERWOWGGCGHDQE-UHFFFAOYSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=33172113",
"source_index=125594",
"source_record_id=125594",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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 | 0.139785 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VERWOWGGCGHDQE-UHFFFAOYSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | c1ccc(N=c2ccnc(Nc3ccc(C4CCNCC4)cc3)[nH]2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>[Cl-].[Li+]</SMILES>
- BBB permeability label: good_penetration
- Extra details: Brain concentrations are expected to be similar to patient serum levels.
- PMID: 19101580
- Sour... | (B) | train | ffbe150bbbc64cefb5f2e8688a50c64c0a7a652f4c2d8b6beba45dc80b3e5dbe | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:68dc349265546f6e4fe79eaee11dba78e7bb61fce1bf08797b9c9423a4ebfcef | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:68dc349265546f6e4fe79eaee11dba78e7bb61fce1bf08797b9c9423a4ebfcef | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VEXZGXHMUGYJMC-UHFFFAOYSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | [Cl-].[Li+] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=19101580",
"source_index=243236",
"source_record_id=243236",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VEXZGXHMUGYJMC-UHFFFAOYSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | parent:VEXZGXHMUGYJMC-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": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl</SMILES>
- BBB permeability label: high_permeability
- PMID: 24809946
- Source index: 129465
- Source record ID: 12... | (B) | train | eec7ff21e8fc62925728cb217870b1c7a57270493401626c6b6d3c5717cac99a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:16eb71e2e9a285481ada16a681c856cf984aaec67ae1bc13116f45fe01f6bc64 | bbb_martins:fcfce7719e6c337b4ece3c3a1da445d40d9c588a598ada8d86e378fc5db963f5 | bbb_martins:16eb71e2e9a285481ada16a681c856cf984aaec67ae1bc13116f45fe01f6bc64 | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VFCRSIORGUNNGT-UHFFFAOYSA-N | Cc1ncccc1C(=O)[O-].[NH3+]CCc1ccccc1 | COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=6840979",
"source_index=279254",
"source_record_id=279254",
"species=human"
] | [
"pmid=24809946",
"source_index=129465",
"source_record_id=129465",
"species=human"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","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 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","human","no_reported_external_condition"] | WKWOJBUWWZTUQV-UHFFFAOYSA-N | VFCRSIORGUNNGT-UHFFFAOYSA-N | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 | O=C(Nc1ccccc1)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CNC(=N[N+](=O)[O-])NCC1CCOC1</SMILES>
- BBB permeability label: poor_penetration
- PMID: 24513674
- Source index: 280506
- Source record ID: 280506
- Supporting evidence: Chloro... | (A) | train | 2fd78c9586239dac21d6a6ba3be85b1ffe352b4fd62799b8205eb8a1e44487aa | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:a339c805adef2115b81b9fe4fd06e4244328f818ab68c5e3e1b6a75fbe0f860b | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:a339c805adef2115b81b9fe4fd06e4244328f818ab68c5e3e1b6a75fbe0f860b | JLNYAMIYRKFTHG-ARVWSKGKSA-N | YKBZOVFACRVRJN-UHFFFAOYSA-N | CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCC)O[C@H](OC)[C@@H]1OC(=O)CCCC | CNC(=N[N+](=O)[O-])NCC1CCOC1 | ["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=35807371",
"source_index=133876",
"source_record_id=133876"
] | [
"pmid=24513674",
"source_index=280506",
"source_record_id=280506"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.101449 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JLNYAMIYRKFTHG-ARVWSKGKSA-N | YKBZOVFACRVRJN-UHFFFAOYSA-N | C1CCOCC1 | C1CCOC1 | {
"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(O[C@H]1[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2OC(O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1</SMILES>
- BBB permeability label: impermeable
- Ex... | (A) | train | 1029bcc6aade32ddd7b1600b8397b792dae262c22f2b6ffb1972f6d20fcaf49a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:130c00445431b365b431ccf1e15301cb76c730ec7e31f46a9ddabfe49eb7cdd1 | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:130c00445431b365b431ccf1e15301cb76c730ec7e31f46a9ddabfe49eb7cdd1 | JLNYAMIYRKFTHG-ARVWSKGKSA-N | YKDNTEQLKGYZHT-HTCCRONFSA-N | CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCC)O[C@H](OC)[C@@H]1OC(=O)CCCC | O=C(O[C@H]1[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC[C@H]2OC(O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"pmid=35807371",
"source_index=133876",
"source_record_id=133876"
] | [
"pmid=39859317",
"source_index=110456",
"source_record_id=110456"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.111111 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JLNYAMIYRKFTHG-ARVWSKGKSA-N | YKDNTEQLKGYZHT-HTCCRONFSA-N | C1CCOCC1 | O=C(OC1COC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C1OC(=O)c1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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(O)CSc1ncnc2c(C3CC3)c(Cl)sc12</SMILES>
- BBB permeability label: permeable
- PMID: 34458828
- Source index: 291328
- Source record ID: 291328
- Supporting evidence: NOTUM inh... | (B) | train | 424c3c9b829efb37e667d40335579bfea535b00aba0af76bfb97d36844936919 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:04e4da966dc78778aa3f791d4f60a2d0adb0a60eb6f7a7de6f51bfb4b349f34e | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:04e4da966dc78778aa3f791d4f60a2d0adb0a60eb6f7a7de6f51bfb4b349f34e | JLNYAMIYRKFTHG-ARVWSKGKSA-N | LJYRIWUQISYYHA-UHFFFAOYSA-N | CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCC)O[C@H](OC)[C@@H]1OC(=O)CCCC | O=C(O)CSc1ncnc2c(C3CC3)c(Cl)sc12 | ["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=35807371",
"source_index=133876",
"source_record_id=133876"
] | [
"pmid=34458828",
"source_index=291328",
"source_record_id=291328"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.065789 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JLNYAMIYRKFTHG-ARVWSKGKSA-N | LJYRIWUQISYYHA-UHFFFAOYSA-N | C1CCOCC1 | c1ncc2scc(C3CC3)c2n1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)=CCC[C@](C)(O)[C@H]1C(=O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(CO)CCC(O[C@@H]4O[C@H](CO)[C@@H](OC5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C</SMILES>
- BBB... | (B) | train | 02989e711a2baafbfe9fad1c806d867ac8038c78c1dbe43f993a8009b7bf651e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:2ab644f43bb8790d3af53e3d9afa885a6f140ab2840e4100b4cad2286fd7a15e | bbb_martins:6b51b950d6d7b0c72d5b155cce0170404e74565758c94ba4adb9b307f1346a81 | bbb_martins:2ab644f43bb8790d3af53e3d9afa885a6f140ab2840e4100b4cad2286fd7a15e | JLNYAMIYRKFTHG-ARVWSKGKSA-N | LKCTWIIDXXXXAR-ONFVQLDPSA-N | CCCCCCCCCC(=O)O[C@H]1[C@@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCC)O[C@H](OC)[C@@H]1OC(=O)CCCC | CC(C)=CCC[C@](C)(O)[C@H]1C(=O)C[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(CO)CCC(O[C@@H]4O[C@H](CO)[C@@H](OC5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | ["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=35807371",
"source_index=133876",
"source_record_id=133876"
] | [
"pmid=33092396",
"source_index=149470",
"source_record_id=149470"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__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 | 0.12037 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JLNYAMIYRKFTHG-ARVWSKGKSA-N | LKCTWIIDXXXXAR-ONFVQLDPSA-N | C1CCOCC1 | O=C1CC2CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O</SMILES>
- BBB permeability label: permeable
- PMID: 28832188
- Source index: 158044
- Source record ID: 158044
- Supporti... | (A) | train | 1dd5e22474553a17aae823c7dde197eeb6fe86223e89bdc2b21976f909efded8 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:7a3ded71b12261a995e19eb60c62bae88276a015b2126440e88d38dcea98fdca | bbb_martins:f64a651f897786ff618c9b1bd0e6717d9b73dbccaa9b46413b506725e16bdf75 | bbb_martins:7a3ded71b12261a995e19eb60c62bae88276a015b2126440e88d38dcea98fdca | bbb_martins:f64a651f897786ff618c9b1bd0e6717d9b73dbccaa9b46413b506725e16bdf75 | JNBBJUHCODFLEG-UHFFFAOYSA-N | HLOCLVMUASBDDP-UHFFFAOYSA-N | CSc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1.Cl | CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O | ["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=26300776",
"source_index=225212",
"source_record_id=225212"
] | [
"pmid=28832188",
"source_index=158044",
"source_record_id=158044"
] | 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 | 0.061856 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | JNBBJUHCODFLEG-UHFFFAOYSA-N | HLOCLVMUASBDDP-UHFFFAOYSA-N | O=C(CCCCCN1CCN(c2ccccc2)CC1)NC1CCCc2ccccc21 | O=c1c2ccccc2oc2ccccc12 | {
"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>COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC</SMILES>
- Assay model: in silico ADMET analysis
- BBB permeability label: poor_penetration
- Extra details: Predicted to have limited ac... | (A) | train | 7396373a85e8cd7902effc41d1e36ede24338d2a4452d0ed14c2030466107867 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:bbf9d05202462c140d535667eedbbe1ba4c15e7de90d96b8d828ea843913403d | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:bbf9d05202462c140d535667eedbbe1ba4c15e7de90d96b8d828ea843913403d | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VABYUUZNAVQNPG-BQYQJAHWSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico ADMET analysis",
"pmid=34577145",
"source_index=140422",
"source_record_id=140422"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.123457 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VABYUUZNAVQNPG-BQYQJAHWSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | O=C1C=CCCN1C(=O)C=Cc1ccccc1 | {
"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>COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O</SMILES>
- Assay model: in silico ADMET prediction
- BBB permeability label: impermeable
- PMID: 35783612
- Source index: 154518
- Source ... | (A) | train | 1cf2e2624fa4a654ec67e8c0806d25be3f8a40999e5354634b019072dac6628d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:3a73ea90a5ba60f76ffd596ed4c2c48197e0e728ac72565006f479cf82d34682 | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:3a73ea90a5ba60f76ffd596ed4c2c48197e0e728ac72565006f479cf82d34682 | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VJJZJBUCDWKPLC-UHFFFAOYSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico ADMET prediction",
"pmid=35783612",
"source_index=154518",
"source_record_id=154518"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.12987 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VJJZJBUCDWKPLC-UHFFFAOYSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | O=c1cc(-c2ccccc2)oc2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]... | (A) | train | b917a782679b603303266b246e998b7d7a34536db12003c233cd94ccf0b24564 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:412acdbd9355a3dea66ce9609f3ec52fc1cb71827ca217c548ba2d80e49fd53c | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:412acdbd9355a3dea66ce9609f3ec52fc1cb71827ca217c548ba2d80e49fd53c | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VNONINPVFQTJOC-ZGXDEBHDSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico ADMET prediction",
"pmid=36193218",
"source_index=184443",
"source_record_id=184443"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.15737688186122012,
"transfer": 0.8426231181387799
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 0 | null | 0.842623 | null | 0.842623 | 0.157377 | mixed_v9_record_level | 1 | true | 0.056452 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | VNONINPVFQTJOC-ZGXDEBHDSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 | {
"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>CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3</SMILES>
- Assay model: in silico ADMET Analysis
- BBB permeability label: permeable
- Extra details: Predicted as BBB+ based on the criterio... | (B) | train | 641b140c4e022132fa6d724bbe37889fcc2e9153513a21e580f6c7d0ab1dd860 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:bf27311aa697a883c57abf32ee98281e00a8881e088e3508b710c34858a6467e | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:bf27311aa697a883c57abf32ee98281e00a8881e088e3508b710c34858a6467e | CCYCDGHWRIPMSN-CPMJGDOVSA-N | KYGZCKSPAKDVKC-UHFFFAOYSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico ADMET Analysis",
"pmid=32793181",
"source_index=167591",
"source_record_id=167591"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.08642 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | KYGZCKSPAKDVKC-UHFFFAOYSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | O=c1cc[nH]c2cc3c(cc12)OCO3 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C</SMILES>
- Assay model: in silico ADMET screening
- BBB permeability label: permeable
- BB... | (B) | train | 3ac26414617f2eec993fdece3e139220bddc4bd88b49f344c4b82288270e541a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:81b82412a2539f45cd5254593c341fbab397da69a7b30acc3799f3cde1d87b27 | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:81b82412a2539f45cd5254593c341fbab397da69a7b30acc3799f3cde1d87b27 | CCYCDGHWRIPMSN-CPMJGDOVSA-N | KZJWDPNRJALLNS-VJSFXXLFSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico ADMET screening",
"pmid=32707278",
"source_index=128413",
"source_record_id=128413"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.051546 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | KZJWDPNRJALLNS-VJSFXXLFSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | C1=C2CCCCC2C2CCC3CCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Nc1nccc(C[C@H](N)C(=O)O)n1</SMILES>
- Assay model: in silico approaches/ADMET studies
- BBB permeability label: permeable
- PMID: 40207183
- Source index: 52918
- Source record ... | (B) | train | fe010c79a33925b6ab6300f7b315d911eca1e4ea334818b853684f5b589bfd8b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v21_bucket_degree_capped_parent_balanced | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:545a0fc1904a4d869ff8af23ee1d9e3d655ee4a42452721cffaa295272db8129 | bbb_martins:be1e135560737790edfb3c8dd98e8050cc090cdb932ff01d23a47123346d8a92 | bbb_martins:545a0fc1904a4d869ff8af23ee1d9e3d655ee4a42452721cffaa295272db8129 | CCYCDGHWRIPMSN-CPMJGDOVSA-N | LIRGSTWGMWYHBN-YFKPBYRVSA-N | COc1ccc(-n2nc(C(C)=O)s/c2=N\N=C(/C)c2ccc(NC(C)=O)cc2)cc1 | Nc1nccc(C[C@H](N)C(=O)O)n1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_model=in silico ADMET",
"pmid=38116168",
"source_index=189130",
"source_record_id=189130"
] | [
"assay_model=in silico approaches/ADMET studies",
"pmid=40207183",
"source_index=52918",
"source_record_id=52918"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.9331014657438398,
"transfer": 0.0668985342561602
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | bbb_permeability_outcome | binary | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "bbb_permeability_outcome",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\... | 1 | null | 0.066899 | null | 0.066899 | 0.933101 | mixed_v9_record_level | 0 | true | 0.09589 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","in silico admet","__unknown__","no_reported_external_condition"] | CCYCDGHWRIPMSN-CPMJGDOVSA-N | LIRGSTWGMWYHBN-YFKPBYRVSA-N | C(=NN=c1scnn1-c1ccccc1)c1ccccc1 | c1cncnc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1OC</SMILES>
- Assay system: Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM
- Confidence: 0.95
- Endpoin... | (A) | train | 264be234d5012f59138027223c2111cffb79b8e307397144acf6a72ab2b8422b | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:4d8614944f80260276b871dfb4664bca568883329eca1937ec0a15d19dc7fc8c | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:4d8614944f80260276b871dfb4664bca568883329eca1937ec0a15d19dc7fc8c | QYJWXOYAPRIBLA-UHFFFAOYSA-N | BZRLWWMWBRGZLP-UHFFFAOYSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1OC | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_19",
"global_identifier=SMILES:11724746",
"paragraph_idx=37",
"pmid=28471656",
"sou... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 6.3 | 2.63 | 8.063529 | {
"nontransfer": 0.3233539097253143,
"transfer": 0.6766460902746857
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 2.63 | 0.32616 | 0.676646 | 8.063529 | 0.676646 | 0.323354 | mixed_v9_record_level | 1 | true | 0.40678 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | BZRLWWMWBRGZLP-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | c1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.3",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.3,
"aggregate_max": 6.3,
"aggregate_q1": 6.3,
"aggregate_q3": 6.3
} | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(NC(=O)c2ccccc2OC)c1</SMILES>
- Assay system: Calcein AM assay in ABCB1-overexpressing A2780 adr cells; screening at 10 µM; IC50 and Imax det... | (A) | train | 7e0e2712f7bbbb058d6ef9cc45419a51cbd6c94aeca20febb9a7bd374d9d655a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:264a61df6afb7b2d5406962b6f0475268d229e6fafa501980d6c176ca3ea9974 | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:264a61df6afb7b2d5406962b6f0475268d229e6fafa501980d6c176ca3ea9974 | QYJWXOYAPRIBLA-UHFFFAOYSA-N | PMFFSWLMLCOURA-UKTHLTGXSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(NC(=O)c2ccccc2OC)c1 | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=Calcein AM assay in ABCB1-overexpressing A2780 adr cells; screening at 10 µM; IC50 and Imax determined.",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_35",
"global_identifier=SMILES:11145209",
"paragraph_idx=29",
"p... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 0.848 | 2.822 | 8.063529 | {
"nontransfer": 0.3774720916353619,
"transfer": 0.6225279083646381
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 2.822 | 0.349971 | 0.622528 | 8.063529 | 0.622528 | 0.377472 | mixed_v9_record_level | 1 | true | 0.12987 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | PMFFSWLMLCOURA-UKTHLTGXSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | O=C(Nc1ccccc1C(=O)C=Cc1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.848",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.848,
"aggregate_max": 0.848,
"aggregate_q1": 0.848,
"aggregate_q3": ... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1</SMILES>
- Assay system: Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM
- Confidence: 0.95
- Endpoint:... | (A) | train | 7d0388eac2a964b859dc9311d5417f954cd6be611e68a8c377a9e9bdae5166ec | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:8c4c7ac9ebdaafe762a0ebca3e243cb36858441faee1b59c6c51f2d45746dd83 | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:8c4c7ac9ebdaafe762a0ebca3e243cb36858441faee1b59c6c51f2d45746dd83 | QYJWXOYAPRIBLA-UHFFFAOYSA-N | GGNCXDZSPQUNOD-UHFFFAOYSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1 | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_17",
"global_identifier=SMILES:12194464",
"paragraph_idx=37",
"pmid=28471656",
"sou... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 4.78 | 1.11 | 8.063529 | {
"nontransfer": 0.0676455436261385,
"transfer": 0.9323544563738615
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 1.11 | 0.137657 | 0.932354 | 8.063529 | 0.932354 | 0.067646 | mixed_v9_record_level | 1 | true | 0.440678 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | GGNCXDZSPQUNOD-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.78",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.78,
"aggregate_max": 4.78,
"aggregate_q1": 4.78,
"aggregate_q3": 4.78... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1OC</SMILES>
- Assay system: Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM
- Confidence: 0.95
- Endpoin... | (A) | train | e266daceb4ec2ab594cfaa7b502ed8511949f2b8d3e9bb5fac039b4b0fa885f6 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:684e10f32c58487c12eb6e3e6fdb5e25295cbbb6fc958cfdbe748695cf75a66b | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:684e10f32c58487c12eb6e3e6fdb5e25295cbbb6fc958cfdbe748695cf75a66b | QYJWXOYAPRIBLA-UHFFFAOYSA-N | NBGGDMPCFUFWLU-UHFFFAOYSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1OC | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_21",
"global_identifier=SMILES:11724792",
"paragraph_idx=37",
"pmid=28471656",
"sou... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 2.08 | 1.59 | 8.063529 | {
"nontransfer": 0.11627799027996222,
"transfer": 0.8837220097200378
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 1.59 | 0.197184 | 0.883722 | 8.063529 | 0.883722 | 0.116278 | mixed_v9_record_level | 1 | true | 0.607843 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | NBGGDMPCFUFWLU-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.08",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.08,
"aggregate_max": 2.08,
"aggregate_q1": 2.08,
"aggregate_q3": 2.08... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cn2)c2ccccc12</SMILES>
- Assay system: calcein AM assay using ABCB1-expressing A2780/ADR cells
- Confidence: 0.95
- Endpoint: inhibition_pot... | (A) | train | 8e0b4045a8886811857422edea2b99b0c8bd0437de0ed5d2399ac45c90d9e0ef | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:1ddd238bb0ce6ac3e8251db8891e995d421f804f5073eb7f0bd4afd64bc18432 | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:1ddd238bb0ce6ac3e8251db8891e995d421f804f5073eb7f0bd4afd64bc18432 | QYJWXOYAPRIBLA-UHFFFAOYSA-N | BPQKPKUDTOROME-OQLLNIDSSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COC(=O)/C(C#N)=C/c1cn(CC(=O)Nc2ccc(C)cn2)c2ccccc12 | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=calcein AM assay using ABCB1-expressing A2780/ADR cells",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_4",
"global_identifier=SMILES:9189833",
"paragraph_idx=48",
"pmid=36584238",
"source_record_id=ext_4"
] | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 1.51 | 2.16 | 8.063529 | {
"nontransfer": 0.2106066992007637,
"transfer": 0.7893933007992363
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 2.16 | 0.267873 | 0.789393 | 8.063529 | 0.789393 | 0.210607 | mixed_v9_record_level | 1 | true | 0.144578 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | BPQKPKUDTOROME-OQLLNIDSSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | O=C(Cn1ccc2ccccc21)Nc1ccccn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.51",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.51,
"aggregate_max": 1.51,
"aggregate_q1": 1.51,
"aggregate_q3": 1.51... | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC</SMILES>
- Assay system: Calcein AM accumulation assay in A2780 adr cells
- Confidence: 0.9
- Endpoint: inhibition_potency
- Evidence typ... | (A) | train | 6e7bf6a612301e4ea19d1126bad2ab4253620b702db127d6d821036a77ef8c8b | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v21_bucket_degree_capped_parent_balanced | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:62dc04c437270fe2692f8653ad2576c181593c562f60ab51cc2f1dca0abcf60d | bbb_martins:4f9b1041a16c582dc7d0feb6ec50a78eaf08af9cfc442a7adf4da4980b570d4c | bbb_martins:62dc04c437270fe2692f8653ad2576c181593c562f60ab51cc2f1dca0abcf60d | QYJWXOYAPRIBLA-UHFFFAOYSA-N | QDZQDIUUJDAORK-UHFFFAOYSA-N | O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1OC | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | exact_v9_pair_bucket | exact_v9_pair_bucket | [
"assay_system=Calcein AM assay using ABCB1 overexpressing cell line A2780adr, screening at 10 µM",
"confidence=0.95",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_25",
"global_identifier=SMILES:20157491",
"paragraph_idx=37",
"pmid=28471656",
"sou... | [
"assay_system=Calcein AM accumulation assay in A2780 adr cells",
"confidence=0.9",
"endpoint_name=inhibition_potency",
"evidence_type=pharmacological_inhibition",
"extraction_id=ext_92",
"global_identifier=SMILES:10927133",
"paragraph_idx=51",
"pmid=23851114",
"qualifying_conditions=P-gp overexpress... | same_exact_v9_pair_bucket | 1 | 1 | null | null | null | null | near | 3.67 | 4 | 0.33 | 8.063529 | {
"nontransfer": 0.026837525713282018,
"transfer": 0.973162474286718
} | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | inhibition_potency | continuous | {
"calibration_sha256": "5997cb99660910b1a132fba7fc0333f3e124fbfff392ede828a0d85fd1ccf7f1",
"groups": {
"assay_concept": "inhibition_potency",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"inhibition_potency\",\"µM\",\"__unknown__\",\"__unknown__\",\"pharmacological... | 0.33 | 0.040925 | 0.973162 | 8.063529 | 0.973162 | 0.026838 | mixed_v9_record_level | 1 | true | 0.144928 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","inhibition_potency","µM","__unknown__","__unknown__","pharmacological_inhibition","calcein am accumulation","__unknown__"] | QYJWXOYAPRIBLA-UHFFFAOYSA-N | QDZQDIUUJDAORK-UHFFFAOYSA-N | c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3": 3.67... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4,
"aggregate_max": 4,
"aggregate_q1": 4,
"aggregate_q3": 4
} |
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