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 | bucket_total_record_count int64 | bucket_train_record_count int64 | bucket_train_parent_count int64 | evaluation_regime string | calibration_scope string | logit_geometry_transform string | query_source_payload_json string | retrieval_source_payload_json string | level string | level_family string | query_source_row_uid string | retrieval_source_row_uid string | upstream_pair_bucket_key string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc2c(cc1Cc1ccc(-c3cocn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectio... | (A) | train | 8b84a61b5664002c525804dc17aa1f2495a5a31ff3725097353bbbd5271c11f0 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:df8d0a8fd885d75ca19182f0f9ea3a5ebe93d4b279f54c15c7971b830321c650 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:df8d0a8fd885d75ca19182f0f9ea3a5ebe93d4b279f54c15c7971b830321c650 | UDCRACJXCRXUNB-UHFFFAOYSA-N | RBMHKFVYRIRMOG-GOTSBHOMSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cc1cc2c(cc1Cc1ccc(-c3cocn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 1.041393 | 0.473191 | 0.614738 | {
"nontransfer": 0.38686469047533034,
"transfer": 0.6131353095246697
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 7.3 | 0.769745 | 0.613135 | 0.614738 | 0.613135 | 0.386865 | mixed_v10_record_level | 1 | true | 0.15 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | RBMHKFVYRIRMOG-GOTSBHOMSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1c2cc(Cc3ccc(-c4cocn4)cc3)ccc2CN1C1CCOCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "11",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 11,
"aggregate_max": 11,
"aggregate_q1": 11,
"aggregate_q3": 11
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":null,"extraction_id":"ext_1","global_identifier":"SMILES:14147487","interaction_conclusion":"substrate","measurement_text":"11","needs_more_context":false,... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_047c678ddd8a42e6afcdfee4f9302a80 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1</SMILES>
- Assay system: MDR1/MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: b... | (A) | train | 29439d0997ea5f1f2017ed12c46c99da555806e655cdd11c3e2d1a092ff07d42 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:7bd7bfd8e7ccfa6320e459f4cf8b8d409f09563da459028b4b5d0bbb8a312198 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:7bd7bfd8e7ccfa6320e459f4cf8b8d409f09563da459028b4b5d0bbb8a312198 | UDCRACJXCRXUNB-UHFFFAOYSA-N | XEAOPVUAMONVLA-QGZVFWFLSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1/MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.235528 | 0.332673 | 0.614738 | {
"nontransfer": 0.285432107318654,
"transfer": 0.714567892681346
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.98 | 0.541163 | 0.714568 | 0.614738 | 0.714568 | 0.285432 | mixed_v10_record_level | 1 | true | 0.105769 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | XEAOPVUAMONVLA-QGZVFWFLSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=S(=O)(NCc1ccc(-c2ncon2)cc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.72",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.72,
"aggregate_max": 1.72,
"aggregate_q1": 1.72,
"aggregate_q3": 1.72... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1/MDCK bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"BA/AB ratio 1.72","extraction_id":"ext_2","global_identifier":"SMILES:17569718","interaction_conclusion":"non_substrate","measurement_text":"1.72","needs_m... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_082c669ff3004bb78876888d9825f9d3 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)COC1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_tra... | (A) | train | bf76691aa324dcf1ffe57bbc9480f4e752e06512e11494b3c6a4707bf8609b52 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:6b2736506cbb9ba4eaf2aa565008a88c569392a4d2619f1c489532baeb7300d3 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:6b2736506cbb9ba4eaf2aa565008a88c569392a4d2619f1c489532baeb7300d3 | UDCRACJXCRXUNB-UHFFFAOYSA-N | WLOOOUPMVOAGDW-KRWDZBQOSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | NC1=N[C@@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)COC1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.60206 | 0.033858 | 0.614738 | {
"nontransfer": 0.13126216550866732,
"transfer": 0.8687378344913327
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 0.3 | 0.055078 | 0.868738 | 0.614738 | 0.868738 | 0.131262 | mixed_v10_record_level | 1 | true | 0.09 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | WLOOOUPMVOAGDW-KRWDZBQOSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Nc1cccc(C2COCC=N2)c1)c1ccccn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"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
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Flux: 16 x 10^-6 cm/s; pKa: 6.8","extraction_id":"ext_14","global_identifier":"SMILES:17751672","interaction_conclusion":"substrate","measurement_text":"4... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_bf99bb224c424a6b96a9499df5c66f97 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)nc2)cn1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_t... | (A) | train | 0446e6f5f8ce86fb5adc28b716e61b7a006fac33d6cd5fba826127cf1856e953 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5b3b98ea2a52242c3d2a985014ad33e4ac1fca63a93babe35c96b98a430e3934 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5b3b98ea2a52242c3d2a985014ad33e4ac1fca63a93babe35c96b98a430e3934 | UDCRACJXCRXUNB-UHFFFAOYSA-N | GOWWHZBOQWHEFS-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)ccc(F)c43)nc2)cn1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.146128 | 0.422074 | 0.614738 | {
"nontransfer": 0.348232702243346,
"transfer": 0.651767297756654
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.3 | 0.686592 | 0.651767 | 0.614738 | 0.651767 | 0.348233 | mixed_v10_record_level | 1 | true | 0.129032 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | GOWWHZBOQWHEFS-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=c1ccn(Cc2ccc(-c3cn[nH]c3)cn2)c2ccccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.4,
"aggregate_max": 1.4,
"aggregate_q1": 1.4,
"aggregate_q3": 1.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.75,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"MDR1a value also reported as 8.1 but not defined; ratio without inhibitor assumed","extraction_id":"ext_10","global_identifier":"SMILES:16561732","interac... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_9356c415e0f64bb89c453a6323c3c7e2 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4cccc(Br)c4)CC3)cc2C1=C1CCCC1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirect... | (A) | train | f8b5dd3c3daedd0b30827897db3ed9eefd35523a6d41ac1413967f88b27fa131 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:eca23ed9930f46d4902eb912f502cdb123bf8b0a909763eddf155c358199e360 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:eca23ed9930f46d4902eb912f502cdb123bf8b0a909763eddf155c358199e360 | UDCRACJXCRXUNB-UHFFFAOYSA-N | PPCGVDXQJDYBLH-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4cccc(Br)c4)CC3)cc2C1=C1CCCC1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.840733 | 0.272532 | 0.614738 | {
"nontransfer": 0.2472486789334435,
"transfer": 0.7527513210665565
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 3.23 | 0.44333 | 0.752751 | 0.614738 | 0.752751 | 0.247249 | mixed_v10_record_level | 1 | true | 0.10101 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | PPCGVDXQJDYBLH-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1Nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2C1=C1CCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.93",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.93,
"aggregate_max": 6.93,
"aggregate_q1": 6.93,
"aggregate_q3": 6.93... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp = 3.2 × 10^-6 cm/s; active efflux: yes; % recovery = 79.16; medium permeability.","extraction_id":"ext_2","global_identifier":"SMILES:20883217","inter... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_6cf996da8ce146278b0d468c765f349a | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Ev... | (A) | train | 5583b0fe396888cfd43d8d4d4061b7736f81018768f16b61cd26a213e8e176ee | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:80686e4be5655845e602821dcd57dc7a5018f4cd4baef615337a2cfa79e0fcb5 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:80686e4be5655845e602821dcd57dc7a5018f4cd4baef615337a2cfa79e0fcb5 | UDCRACJXCRXUNB-UHFFFAOYSA-N | PTOMBISXQDZHEZ-OIDHKYIRSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.643453 | 0.075251 | 0.614738 | {
"nontransfer": 0.14739541850640459,
"transfer": 0.8526045814935954
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 0.7 | 0.122412 | 0.852605 | 0.614738 | 0.852605 | 0.147395 | mixed_v10_record_level | 1 | true | 0.080645 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | PTOMBISXQDZHEZ-OIDHKYIRSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1NC(CCNC2(c3ccccc3)CCCC2)Cc2cccc(c2)OCCCCNc2cccc1c2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.4,
"aggregate_max": 4.4,
"aggregate_q1": 4.4,
"aggregate_q3": 4.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"P_AP-BL = 1.4 × 10^-6 cm/s","extraction_id":"ext_22","global_identifier":"SMILES:10202240","interaction_conclusion":"substrate","measurement_text":"4.4","... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_a3031d6f5e7144e29e494a5fd97a3669 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CS(=O)(=O)c1ccc(Nc2ncnc3scc(Cl)c23)cc1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
- Extra... | (A) | train | b9d90819429d96dbca387a2348fc30a11fe89ff1c3e2c395c22ba3467311bceb | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:8d6fc1c3715beaa3f803e725846785bd699e7bd5c76e76be992c39d647870ad5 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:8d6fc1c3715beaa3f803e725846785bd699e7bd5c76e76be992c39d647870ad5 | UDCRACJXCRXUNB-UHFFFAOYSA-N | QJNLSXLGCRFFQF-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CS(=O)(=O)c1ccc(Nc2ncnc3scc(Cl)c23)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.568202 | 0 | 0.614738 | {
"nontransfer": 0.11920292202211769,
"transfer": 0.8807970779778823
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 0 | 0 | 0.880797 | 0.614738 | 0.880797 | 0.119203 | mixed_v10_record_level | 1 | true | 0.120482 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | QJNLSXLGCRFFQF-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(Nc2ncnc3sccc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp A2B = 14.2 × 10^(-6) cm/s; aqueous solubility at pH 7.4 = 10 µM; MLM t1⁄2 = 51.4 min. Modest efflux ratio suggests some active transport by MDR1.","e... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_794f20250b5f4f2f8a3e86ce2673bb8f | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectiona... | (A) | train | 0b8bb3c11d575b3855bf76feebb4e0b052d4cf1a1d1b7574cbd50e05d4222bed | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:d337c4b7b3c9167788c6a4375d1e428d2ab28445e6abbae2349296b52ce08818 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:d337c4b7b3c9167788c6a4375d1e428d2ab28445e6abbae2349296b52ce08818 | UDCRACJXCRXUNB-UHFFFAOYSA-N | SJRMJSRRAFSJFY-YYSFKGJASA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | C[C@@H]1OC[C@](c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)(C(F)F)N=C1N | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.30103 | 0.267172 | 0.614738 | {
"nontransfer": 0.24401756673021968,
"transfer": 0.7559824332697803
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.7 | 0.434611 | 0.755982 | 0.614738 | 0.755982 | 0.244018 | mixed_v10_record_level | 1 | true | 0.1 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | SJRMJSRRAFSJFY-YYSFKGJASA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Nc1cccc(C2COCC=N2)c1)c1ccccn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1": 2,
"aggregate_q3": 2
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Flux: 31 x 10^-6 cm/s; pKa: 7.1; racemic cis","extraction_id":"ext_17","global_identifier":"SMILES:12960508","interaction_conclusion":"non_substrate","mea... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_0648c8d6baa04c87886679f2068020a8 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cc1cc(C#N)ccc1-c1cc(N)cc2ncnn12</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
- Extra detail... | (A) | train | 8856fa31bf7a0c4813ecaaf2bb9720e56fadde76014997e39bc6736c62bbf623 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:54311a935fee213a46490b0b698f9a5667ffe76f2e18ea2123a7a1beff0a2b4f | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:54311a935fee213a46490b0b698f9a5667ffe76f2e18ea2123a7a1beff0a2b4f | UDCRACJXCRXUNB-UHFFFAOYSA-N | DAEJAOGCSBFGTO-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | Cc1cc(C#N)ccc1-c1cc(N)cc2ncnn12 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 1.079181 | 0.51098 | 0.614738 | {
"nontransfer": 0.4164002242181766,
"transfer": 0.5835997757818234
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 8.3 | 0.831216 | 0.5836 | 0.614738 | 0.5836 | 0.4164 | mixed_v10_record_level | 1 | false | 0.069767 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | DAEJAOGCSBFGTO-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(-c2cccc3ncnn23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "12",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 12,
"aggregate_max": 12,
"aggregate_q1": 12,
"aggregate_q3": 12
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.97,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Also showed poor brain exposure in mice (Kp,uu 0.39, B/P 0.21), attributed in part to MDR1 efflux.","extraction_id":"ext_1","global_identifier":"SMILES:13... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_43078f9b1ce74ee3835b6c9d1c28aac7 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCC[C@H](NC1Cc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_t... | (A) | train | 23cc6038468d6a909dfdcdbb64878c6e5085ce32b056d5dc2498e64732410488 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:1380d52488bf3574621139ce57c61ef52e91b30ad27a37076d660469e5be8cac | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:1380d52488bf3574621139ce57c61ef52e91b30ad27a37076d660469e5be8cac | UDCRACJXCRXUNB-UHFFFAOYSA-N | SPNSYYZDTXOIIC-QFIPXVFZSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CCC[C@H](NC1Cc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.255273 | 0.312929 | 0.614738 | {
"nontransfer": 0.2725130521390775,
"transfer": 0.7274869478609225
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.9 | 0.509045 | 0.727487 | 0.614738 | 0.727487 | 0.272513 | mixed_v10_record_level | 1 | true | 0.134021 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | SPNSYYZDTXOIIC-QFIPXVFZSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(CNC1Cc2ccccc2C1)Nc1cn(CCN2CCCC2)cn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.8",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.8,
"aggregate_max": 1.8,
"aggregate_q1": 1.8,
"aggregate_q3": 1.8
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Human P-glycoprotein (MDR1) transfected MDCK cells. Value from Table 1.","extraction_id":"ext_6","global_identifier":"SMILES:5899393","interaction_conclusi... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_cc8d621799714113b0b23c5e5c2d5859 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_tra... | (A) | train | 9d087a0cf6c7fdd50a9984414914e5d486cc67228d00f4d8103acac0eaed8867 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:48a9ffbc7602affd40680afe72cd97eea622b9e87320e4b6b0c7324324dfdd39 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:48a9ffbc7602affd40680afe72cd97eea622b9e87320e4b6b0c7324324dfdd39 | UDCRACJXCRXUNB-UHFFFAOYSA-N | RIIMHERUTFJZHJ-HXUWFJFHSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=MDR1-overexpressing MDCK cells",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.146128 | 0.422074 | 0.614738 | {
"nontransfer": 0.348232702243346,
"transfer": 0.651767297756654
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.3 | 0.686592 | 0.651767 | 0.614738 | 0.651767 | 0.348233 | mixed_v10_record_level | 1 | true | 0.072165 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | RIIMHERUTFJZHJ-HXUWFJFHSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C1NC=NC1(c1ccccc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.4,
"aggregate_max": 1.4,
"aggregate_q1": 1.4,
"aggregate_q3": 1.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Table 4, acetylene series. BA/AB efflux ratio=1.4. The authors describe all acetylene analogs as 'minimally effluxed' except for hydroxyl analogs 70 and 7... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_9d55c9d77d954a39b2b8d001bb1c0173 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1</SMILES>
- Assay system: MDCK-MDR1 cell monolayers, bidirectional transport
- Endpoint: efflux_ratio
- Evidence type: bidirectiona... | (A) | train | b50441591cc4db9418c83d33cbb700792d3cad5ac8250fb2f8f103ac21a61ae5 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:a70a20dbd96a7f991253ef80bfa9a862718f967cdf6a96bc4182a13e7520bffa | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:a70a20dbd96a7f991253ef80bfa9a862718f967cdf6a96bc4182a13e7520bffa | UDCRACJXCRXUNB-UHFFFAOYSA-N | XGALLCVXEZPNRQ-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 cell monolayers, bidirectional transport",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"perturbation=10 µM cyclosporine A (CsA) co-incubation",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.614897 | 0.046695 | 0.614738 | {
"nontransfer": 0.1360984950205546,
"transfer": 0.8639015049794454
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 0.42 | 0.07596 | 0.863902 | 0.614738 | 0.863902 | 0.136098 | mixed_v10_record_level | 1 | true | 0.118812 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | XGALLCVXEZPNRQ-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(Nc2ncnc3ccc(OCCCN4CCOCC4)cc23)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.12",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.12,
"aggregate_max": 4.12,
"aggregate_q1": 4.12,
"aggregate_q3": 4.12... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 cell monolayers, bidirectional transport","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux ratio reduced to 1.00 with CsA; Papp A→B = 2.05 ± 0.14 ×10−6 cm/s, B→A = 8.44 ± 1.19 ×10−6 cm/s without inhibitor; with CsA Papp A→B = 3... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_f1587c22aaa84acf8021f75f36de39c9 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional... | (A) | train | 5d387992c62744bc060280bd9481748435f8f4a68f6227d557debeb409486332 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:a6aa7c005b9026cf1e826362ee3f462deb4961398aa86db7d191c0e03cb1f9a7 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:a6aa7c005b9026cf1e826362ee3f462deb4961398aa86db7d191c0e03cb1f9a7 | UDCRACJXCRXUNB-UHFFFAOYSA-N | YEDJGIAMRHLBCX-FQEVSTJZSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.255273 | 0.312929 | 0.614738 | {
"nontransfer": 0.2725130521390775,
"transfer": 0.7274869478609225
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.9 | 0.509045 | 0.727487 | 0.614738 | 0.727487 | 0.272513 | mixed_v10_record_level | 1 | true | 0.122449 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | YEDJGIAMRHLBCX-FQEVSTJZSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(CNCc1ccccc1)Nc1cn(CCN2CCCC2)cn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.8",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.8,
"aggregate_max": 1.8,
"aggregate_q1": 1.8,
"aggregate_q3": 1.8
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Human P-glycoprotein (MDR1) transfected MDCK cells. Value from Table 1.","extraction_id":"ext_5","global_identifier":"SMILES:5899447","interaction_conclusi... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_8e81d247a29c4040a38a2265a9b9ef6d | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(NO)C(c1ccc(-c2cncnc2)cc1)c1ccccc1F</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
- Extra... | (A) | train | 588555c733018176fcbc1e2baaea3a9db4ebabfcb0b65f1c52dfe701ad28ae4a | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:9fcb9fd901c57b522539ecfbb0a19367fb53f4c26465d0b99dded7944730c3f1 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:9fcb9fd901c57b522539ecfbb0a19367fb53f4c26465d0b99dded7944730c3f1 | UDCRACJXCRXUNB-UHFFFAOYSA-N | INVRWIZGQPIKEM-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(NO)C(c1ccc(-c2cncnc2)cc1)c1ccccc1F | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.770852 | 0.20265 | 0.614738 | {
"nontransfer": 0.2073960647410824,
"transfer": 0.7926039352589176
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.2 | 0.329653 | 0.792604 | 0.614738 | 0.792604 | 0.207396 | mixed_v10_record_level | 1 | true | 0.082353 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | INVRWIZGQPIKEM-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(Cc2ccc(-c3cncnc3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "5.9",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5.9,
"aggregate_max": 5.9,
"aggregate_q1": 5.9,
"aggregate_q3": 5.9
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Text predicts moderate P-gp efflux","extraction_id":"ext_13","global_identifier":"SMILES:19465793","interaction_conclusion":"substrate","measurement_text"... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_ab0c8244334f468a9684f1d5abe0203d | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccc(OC(F)(F)F)cc1)c1cncc(-c2cccnc2)c1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transport
-... | (A) | train | 8e1dcbbe79fdaac6d6d7ce2d0fc7016b0de0fa80089e847a6c45219656ed7c54 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:bed8b19374be73617f89c975b88e391372fcd2d0d808abc01c4dc1b598eb967d | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:bed8b19374be73617f89c975b88e391372fcd2d0d808abc01c4dc1b598eb967d | UDCRACJXCRXUNB-UHFFFAOYSA-N | VGZOEYFNUDMUIX-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cncc(-c2cccnc2)c1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.012837 | 0.555364 | 0.614738 | {
"nontransfer": 0.4518582132368877,
"transfer": 0.5481417867631123
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.67 | 0.903417 | 0.548142 | 0.614738 | 0.548142 | 0.451858 | mixed_v10_record_level | 1 | false | 0.077778 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | VGZOEYFNUDMUIX-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Nc1ccccc1)c1cncc(-c2cccnc2)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.03",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.03,
"aggregate_max": 1.03,
"aggregate_q1": 1.03,
"aggregate_q3": 1.03... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.9,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux ratio of 1.03 from MDCK-MDR1 assay indicates no significant P-gp-mediated efflux. MDCK wild-type Papp was 24.5 x 10^-6 cm/s.","extraction_id":"ext_4... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_00373d66c8b74bbd9bd64f3a21d46a59 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(c1nnc(-c2ccc(-c3cn[nH]c3)c(F)c2F)s1)C1CC(C)(C)NC(C)(C)C1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectio... | (A) | train | f9aa97f0c44db9511305ab5e93499a5f54b1f8c25035780fd32df8d48aacf875 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5c2171c9f30b6e0c057b650ef2b342e4498a1aca9ab4262da82978d4a06ec6f4 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:5c2171c9f30b6e0c057b650ef2b342e4498a1aca9ab4262da82978d4a06ec6f4 | UDCRACJXCRXUNB-UHFFFAOYSA-N | BFZCDCQYEVZVQV-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | CN(c1nnc(-c2ccc(-c3cn[nH]c3)c(F)c2F)s1)C1CC(C)(C)NC(C)(C)C1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.431364 | 0.136838 | 0.614738 | {
"nontransfer": 0.17439285247445635,
"transfer": 0.8256071475255436
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1 | 0.222596 | 0.825607 | 0.614738 | 0.825607 | 0.174393 | mixed_v10_record_level | 1 | true | 0.095745 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | BFZCDCQYEVZVQV-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1cc(-c2nnc(NC3CCNCC3)s2)ccc1-c1cn[nH]c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.7,
"aggregate_max": 2.7,
"aggregate_q1": 2.7,
"aggregate_q3": 2.7
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp B→A = 8 × 10−6 cm/s, Papp A→B = 3 × 10−6 cm/s","extraction_id":"ext_1","global_identifier":"SMILES:8663453","interaction_conclusion":"substrate","mea... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_c5a6eeb1684e4343a8b427afe1e399ea | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1</SMILES>
- Assay system: MDCK-MDR1 bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirec... | (A) | train | 33607d8f6b58fd5019be1b920b253b4192237c54f9456f3b4006630abf628393 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:e315caf4e2a1c0b8a52b55370c79f8fc5729af7f599cbfc63e892d2f27add088 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:e315caf4e2a1c0b8a52b55370c79f8fc5729af7f599cbfc63e892d2f27add088 | UDCRACJXCRXUNB-UHFFFAOYSA-N | OTONNVWJSPNSJJ-KZNAEPCWSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(OC(F)F)cn2)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDCK-MDR1 bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.342423 | 0.225779 | 0.614738 | {
"nontransfer": 0.22003786166250183,
"transfer": 0.7799621383374982
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.5 | 0.367277 | 0.779962 | 0.614738 | 0.779962 | 0.220038 | mixed_v10_record_level | 1 | true | 0.089888 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | OTONNVWJSPNSJJ-KZNAEPCWSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | c1ccc(C2CC2c2ccc(-c3ncccn3)cc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.2",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.2,
"aggregate_max": 2.2,
"aggregate_q1": 2.2,
"aggregate_q3": 2.2
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDCK-MDR1 bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Papp(A to B) = 129 nm/s; Effective efflux ratio (EER) defined as B to A / A to B; threshold: EER <2 suggests unlikely P-gp substrate, EER >4 suggests subs... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_7eefee66008c4c42add9ef1d6e7e37b0 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F</SMILES>
- Assay system: MDR1-MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: bidirectional_transpo... | (A) | train | cdc4feaf04742a004a93716de192fcb4cc37997f7978535ef200f674df59dbe1 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:0b9a1c41967cd6fb8292e36beb04eadf8098b581e60ef57434aa38b417bbe602 | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:0b9a1c41967cd6fb8292e36beb04eadf8098b581e60ef57434aa38b417bbe602 | UDCRACJXCRXUNB-UHFFFAOYSA-N | KYAYMWOIEPKLAS-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1F | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1-MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.380211 | 0.18799 | 0.614738 | {
"nontransfer": 0.1996652536280784,
"transfer": 0.8003347463719216
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 1.3 | 0.305806 | 0.800335 | 0.614738 | 0.800335 | 0.199665 | mixed_v10_record_level | 1 | true | 0.1 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | KYAYMWOIEPKLAS-UHFFFAOYSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Nc1ccc(-c2nnc(NCCCCN3CCCCC3)o2)cc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.4,
"aggregate_max": 2.4,
"aggregate_q1": 2.4,
"aggregate_q3": 2.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1-MDCK bidirectional transport assay","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Pexact = 1271 nm/s","extraction_id":"ext_2","global_identifier":"SMILES:19547702","interaction_conclusion":"substrate","measurement_text":"2.4","needs_mor... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_7d66578265a445499e10766ce3d52fcb | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1</SMILES>
- Assay system: MDR1/MDCK bidirectional transport assay
- Endpoint: efflux_ratio
- Evidence type: ... | (A) | train | 1247e8597287457940b6d519b918b6ce0a8a56ed1f0ac89d742334219c7ba43d | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:e84dbbfa4c5e047c1bef9eee8ad2df6b55f0f03f928a42cd0c24372faf65216f | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:e84dbbfa4c5e047c1bef9eee8ad2df6b55f0f03f928a42cd0c24372faf65216f | UDCRACJXCRXUNB-UHFFFAOYSA-N | GMUBTJCRVPJYLL-RWBZWWBESA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR1/MDCK bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.220108 | 0.348094 | 0.614738 | {
"nontransfer": 0.29577374579588256,
"transfer": 0.7042262542041174
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.04 | 0.566248 | 0.704226 | 0.614738 | 0.704226 | 0.295774 | mixed_v10_record_level | 1 | true | 0.12 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | GMUBTJCRVPJYLL-RWBZWWBESA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=S(=O)(NCC12CC(c3ncon3)(C1)C2)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.66",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.66,
"aggregate_max": 1.66,
"aggregate_q1": 1.66,
"aggregate_q3": 1.66... | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR1/MDCK bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"BA/AB ratio ~1.66","extraction_id":"ext_1","global_identifier":"SMILES:17569693","interaction_conclusion":"non_substrate","measurement_text":"1.66","needs_... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_02a05818e9a447e6b931c912c02d201f | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1</SMILES>
- Assay system: MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport
- Endpoint: efflux_... | (A) | train | a2ad5b13827df918cb583604128931493d56cadeb4a0b2707c33bb2d82625989 | -1 | null | -1 | null | null | null | bbb_martins | efflux_transport | v22_bucket_degree_capped_parent_balanced | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:45d92919b682dbfe0aa058e333bc860f20ee213b96abc5ea698ed4b235aa73ce | bbb_martins:242f728e4e55c2764c9dcb2b592357fc8a950e31d371933a2c8cf7987526c511 | bbb_martins:45d92919b682dbfe0aa058e333bc860f20ee213b96abc5ea698ed4b235aa73ce | UDCRACJXCRXUNB-UHFFFAOYSA-N | NATXGJPPVHDYCP-HHHXNRCGSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)c(Cl)sc23)CN1 | COc1ccc(CC(=O)N2CCC3(CC2)CN([C@@H]2CCc4cc(-c5cc(C)ncn5)ccc42)C3)nc1 | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_system=MDCK-MDR1 cell monolayer bidirectional transport assay",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | [
"assay_system=MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport",
"endpoint_name=efflux_ratio",
"evidence_type=bidirectional_transport",
"transporter_identifier=Abcb1b - ATP-dependent translocase ABCB1 [mouse]",
"unit_text=ratio"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.568202 | 0.80618 | 0.237978 | 0.614738 | {
"nontransfer": 0.22692498382074278,
"transfer": 0.7730750161792572
} | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | L4 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L4",
"measurement_kind": "continuous",
"query_condition_group": "[\"efflux_transport\",\"efflux_ratio\",\"ratio\",\"__unknown__\",\"Abcb1b - ATP-dependent translocase ABCB1 [mouse]\"... | 2.7 | 0.387122 | 0.773075 | 0.614738 | 0.773075 | 0.226925 | mixed_v10_record_level | 1 | true | 0.150943 | -1 | -1 | -1 | efflux_transport | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__","L4"] | UDCRACJXCRXUNB-UHFFFAOYSA-N | NATXGJPPVHDYCP-HHHXNRCGSA-N | O=C1CN(C(=O)CSc2ncnc3c(C4CC4)csc23)CN1 | O=C(Cc1ccccn1)N1CCC2(CC1)CN(C1CCc3cc(-c4ccncn4)ccc31)C2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.7",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.7,
"aggregate_max": 3.7,
"aggregate_q1": 3.7,
"aggregate_q3": 3.7
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.4",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.4,
"aggregate_max": 6.4,
"aggregate_q1": 6.4,
"aggregate_q3": 6.4
} | 218 | 209 | 193 | id | train_and_validation_exact_bucket.v23 | log10 | {"assay_system":"MDCK-MDR1 cell monolayer bidirectional transport assay","confidence":1.0,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"AB Papp = 3.8 ×10−6 cm/s, BA Papp = 14 ×10−6 cm/s. Author states it is a substrate for P-gp mediated efflux.","extraction_id":"ext_4","globa... | {"assay_system":"MDR efflux assay in MDCK-MDR1 cell line, bidirectional transport","confidence":0.95,"endpoint_name":"efflux_ratio","evidence_type":"bidirectional_transport","extra_details":"Efflux ratio (BA/AB) = 6.4","extraction_id":"ext_1","global_identifier":"SMILES:11362668","interaction_conclusion":null,"measurem... | L4 | efflux_transport | sr_66f7aca24de242248e656f28ee6e1d96 | sr_afca82779fd943e6af06ac4857cd661d | ["efflux_transport","efflux_ratio","ratio","__unknown__","Abcb1b - ATP-dependent translocase ABCB1 [mouse]","bidirectional_transport","mdck-mdr1 bidirectional transport","__unknown__"] |
End of preview. Expand in Data Studio
BBB V23.2.3: temperature0.5 with empirical binary targets
L3–L5 use threshold1.0 SD and temperature0.5. Continuous probability is
sigmoid((1 - standardized_canonical_value_difference) / 0.5).
Binary match probability is the mean continuous near-pair probability; mismatch probability is the mean continuous far-pair probability, separately by source. Near means distance<=1 SD. The fit pools realized continuous TRAIN pairs across the balanced L3/L4/L5 releases, all under the same1.0/0.5 policy. No validation rows enter this fit. This replaces the previous frozen all-five-level0.4/0.1 binary estimates. Counts and fitting-input hashes are in calibration.json.
Both continuous and binary soft targets are updated in training and validation. Pair identities/order, degree96 balanced sampling, global parent caps, prompts, record splits, UID/level buckets, reviewed raw/log geometry and SDs, hard labels, gold query/reference values and ranking candidate pools remain unchanged. Calibration.json changes only its empirical_binary_targets table; all rows reference its new hash. Validation soft-target losses therefore change, while the fixed gold values for KNN MAE and categorical F1 remain unchanged.
This is a requested ablation, not a sweep winner. Previous versions remain intact.
Reproduce with python -m assay_transfer.record_level.v23_2_3.build from the
repository root using openrlhf_tfv4. Full-row assertions verify each output.
Dataset: L4 Rows: {'train': 627147, 'validation_ranking': 2382}
- Downloads last month
- 47