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>CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: CYP3A5
- Species: human
- Assay system: recombinant h... | (A) | train | 9c63449bccf16d9b68f1fff6c267cdcf50e439259a27ec1e0269ddcdeae05dbc | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:7f21b66ac53ffce16e29bd3742e7647706d5cdb4bd923622093e8ae24ea3d3a6 | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:7f21b66ac53ffce16e29bd3742e7647706d5cdb4bd923622093e8ae24ea3d3a6 | PLXKZKLXYHLWHR-UHFFFAOYSA-N | WOXKDUGGOYFFRN-IIBYNOLFSA-N | CNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1 | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP3A4",
"Species=human",
"Assay system=human cDNA‐expressed P450",
"Source unit=µL/min/pmol P450"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP3A5",
"Species=human",
"Assay system=recombinant human CYP3A",
"Source unit=µL/min/pmol P450"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.716699 | -1.229148 | 0.487551 | 1.228692 | {
"nontransfer": 0.49201286785813947,
"transfer": 0.5079871321418605
} | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/pmol P450\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"query... | 0.0398 | 0.396805 | 0.507987 | 1.228692 | 0.507987 | 0.492013 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | false | 0.060241 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | PLXKZKLXYHLWHR-UHFFFAOYSA-N | WOXKDUGGOYFFRN-IIBYNOLFSA-N | c1ccc(C2CCC2)cc1 | O=C1NCC(=O)N2C1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.0192",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.0192,
"aggregate_max": 0.0192,
"aggregate_q1": 0.0192... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.059",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.059,
"aggregate_max": 0.059,
"aggregate_q1": 0.059,
... | 155 | 154 | 50 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human cDNA‐expressed P450","confidence":0.97,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP3A4","extra_details":null,"extraction_id":"ext_22","global_identifier":"SMILES:1827712","measurement_text":"0.0192 ± 0.00142","molecular_form":null,"paragraph_idx":54,"pmid":"18474675","qualifying... | {"assay_system":"recombinant human CYP3A","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP3A5","extra_details":"Overall CLint from Hill equation fit (Table 2).","extraction_id":"ext_35","global_identifier":"SMILES:1781186","measurement_text":"0.059","molecular_form":null,"paragraph_idx":... | L6 | hepatic_clearance_metabolic_stability | sr_961dd70251b7447182935f4871e25538 | sr_49aa9175b512404487d035b7074c9b61 | ["fh","intrinsic_clearance","µL/min/pmol P450","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: CYP2C9
- Species: human
- Assay system: recombinant human CYP2C9
- Extra details:... | (A) | train | 223c0c4c96f1311bcd6961ffe57dcb0c3f07da9c20843df3d27a625a16536231 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:4ea7897cffb7ba39686a5d194493d0fcfa4effd760d40373e6c338009bf354ce | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:4ea7897cffb7ba39686a5d194493d0fcfa4effd760d40373e6c338009bf354ce | PLXKZKLXYHLWHR-UHFFFAOYSA-N | CXOFVDLJLONNDW-UHFFFAOYSA-N | CNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP3A4",
"Species=human",
"Assay system=human cDNA‐expressed P450",
"Source unit=µL/min/pmol P450"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP2C9",
"Species=human",
"Assay system=recombinant human CYP2C9",
"Source unit=µL/min/pmol P450"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.716699 | -2.154902 | 0.438203 | 1.228692 | {
"nontransfer": 0.3932721541374826,
"transfer": 0.6067278458625174
} | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/pmol P450\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"query... | 0.0122 | 0.356642 | 0.606728 | 1.228692 | 0.606728 | 0.393272 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.1 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | PLXKZKLXYHLWHR-UHFFFAOYSA-N | CXOFVDLJLONNDW-UHFFFAOYSA-N | c1ccc(C2CCC2)cc1 | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.0192",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.0192,
"aggregate_max": 0.0192,
"aggregate_q1": 0.0192... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.007",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.007,
"aggregate_max": 0.007,
"aggregate_q1": 0.007,
... | 155 | 154 | 50 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human cDNA‐expressed P450","confidence":0.97,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP3A4","extra_details":null,"extraction_id":"ext_22","global_identifier":"SMILES:1827712","measurement_text":"0.0192 ± 0.00142","molecular_form":null,"paragraph_idx":54,"pmid":"18474675","qualifying... | {"assay_system":"recombinant human CYP2C9","confidence":0.93,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP2C9","extra_details":"R‐lansoprazole concentration 10 µM.","extraction_id":"ext_15","global_identifier":"SMILES:3809557","measurement_text":"0.007","molecular_form":null,"paragraph_idx":21,"pmid":"... | L6 | hepatic_clearance_metabolic_stability | sr_961dd70251b7447182935f4871e25538 | sr_05fba2b058bd45e89e3fd7791d34992e | ["fh","intrinsic_clearance","µL/min/pmol P450","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: CYP3A5
- Species: human
- Assay system: human recombinant P450 isozyme (cDNA... | (A) | train | ffd7b3a9dae9a70b7355e47637af1a70c7b56a16c0cfcb8e296d8f42c3c6601b | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:8373421208cfaf3e5549a8102913e4a871c8e8e453edafd4f8d4d558049df3da | bioavailability_ma:712dd5e2e9ed27fae2a5454ab80d8fe7e94395cc75fe86d102457d7e7e454263 | bioavailability_ma:8373421208cfaf3e5549a8102913e4a871c8e8e453edafd4f8d4d558049df3da | PLXKZKLXYHLWHR-UHFFFAOYSA-N | RRGUKTPIGVIEKM-UHFFFAOYSA-N | CNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1 | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP3A4",
"Species=human",
"Assay system=human cDNA‐expressed P450",
"Source unit=µL/min/pmol P450"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CYP3A5",
"Species=human",
"Assay system=human recombinant P450 isozyme (cDNA‐expressed)",
"Source unit=µL/min/pmol P450"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.716699 | -1.30103 | 0.415669 | 1.228692 | {
"nontransfer": 0.35046857589046754,
"transfer": 0.6495314241095325
} | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/pmol P450\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"query... | 0.0308 | 0.338302 | 0.649531 | 1.228692 | 0.649531 | 0.350469 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.0875 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/pmol P450","recombinant enzyme","human gene","L6"] | PLXKZKLXYHLWHR-UHFFFAOYSA-N | RRGUKTPIGVIEKM-UHFFFAOYSA-N | c1ccc(C2CCC2)cc1 | O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.0192",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.0192,
"aggregate_max": 0.0192,
"aggregate_q1": 0.0192... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.05",
"display_unit_text": "µL/min/pmol P450",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.05,
"aggregate_max": 0.05,
"aggregate_q1": 0.05,
"agg... | 155 | 154 | 50 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human cDNA‐expressed P450","confidence":0.97,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP3A4","extra_details":null,"extraction_id":"ext_22","global_identifier":"SMILES:1827712","measurement_text":"0.0192 ± 0.00142","molecular_form":null,"paragraph_idx":54,"pmid":"18474675","qualifying... | {"assay_system":"human recombinant P450 isozyme (cDNA‐expressed)","confidence":0.96,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CYP3A5","extra_details":"Value taken from Table 1 (p:19).","extraction_id":"ext_11","global_identifier":"SMILES:3792468","measurement_text":"0.05","molecular_form":null,"paragra... | L6 | hepatic_clearance_metabolic_stability | sr_961dd70251b7447182935f4871e25538 | sr_7f6afbd1b1f34a02be0f70bfd7c855a5 | ["fh","intrinsic_clearance","µL/min/pmol P450","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: PON1
- Species: human
- Assay system: recombinant PON1 L55M (cDNA‐expressed)
- Molecu... | (A) | train | da2eaca113d160ec3f064a4c08684f32ee22f9f0539eee72e629ed38ba085d9a | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:e88070f902c2221900a5510bd9414080158a68a8ad665bbb869cfdb01a91253d | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:e88070f902c2221900a5510bd9414080158a68a8ad665bbb869cfdb01a91253d | YIIRVUDGRKEWBV-CZUXAOBFSA-N | DJZQIXWGIZIETJ-UHFFFAOYSA-N | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C=COC1=O | O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1 | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT2B7",
"Species=human",
"Assay system=recombinant UGT2B7",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=PON1",
"Species=human",
"Assay system=recombinant PON1 L55M (cDNA‐expressed)",
"Molecular form=parent drug",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.969416 | 2.075547 | 0.106131 | 1.166268 | {
"nontransfer": 0.043521875413731315,
"transfer": 0.9564781245862687
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 25.8 | 0.091001 | 0.956478 | 1.166268 | 0.956478 | 0.043522 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.123457 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | YIIRVUDGRKEWBV-CZUXAOBFSA-N | DJZQIXWGIZIETJ-UHFFFAOYSA-N | C=C1CCC2CCCCC2C1CC=C1C=COC1=O | O=C1C=C2CN(Cc3ccccc3)CCC2S1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "93.2",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 93.2,
"aggregate_max": 93.2,
"aggregate_q1": 93.2,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "119",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 119,
"aggregate_max": 119,
"aggregate_q1": 119,
"aggreg... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant UGT2B7","confidence":0.95,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT2B7","extra_details":"Intrinsic clearance calculated for 19‐O‐glucuronidation of DEH by recombinant human UGT2B7.","extraction_id":"ext_32","global_identifier":"SMILES:189848","measurement_text":"93.2","... | {"assay_system":"recombinant PON1 L55M (cDNA‐expressed)","confidence":0.96,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"PON1","extra_details":"PON1 L55M variant","extraction_id":"ext_17","global_identifier":"SMILES:3765073","measurement_text":"119","molecular_form":"parent drug","paragraph_idx":56,"pmid":... | L6 | hepatic_clearance_metabolic_stability | sr_2e92c73a0a0e48cdbf8f0c1ec38eae04 | sr_aad9cda1b7fc410096856ce36aebc674 | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C#C[C@@]1(OC(=O)CC)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#C)OC(=O)CC)[C@@]2(C)C1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: CES2
- Species: human
-... | (A) | train | 3eec8438dab02192721b0d78df4c48f174ff67afd40c1f4161e65eecfefcdc74 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:596f5cff04aa318c14858dffb7fdc4710fd2c7fb3b9a2aaa97a13a630e2c5bcd | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:596f5cff04aa318c14858dffb7fdc4710fd2c7fb3b9a2aaa97a13a630e2c5bcd | YIIRVUDGRKEWBV-CZUXAOBFSA-N | NOECSYBNZHIVHW-LKADTRSGSA-N | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C=COC1=O | C#C[C@@]1(OC(=O)CC)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#C)OC(=O)CC)[C@@]2(C)C1 | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT2B7",
"Species=human",
"Assay system=recombinant UGT2B7",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CES2",
"Species=human",
"Assay system=recombinant human CES2",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.969416 | 2.294466 | 0.32505 | 1.166268 | {
"nontransfer": 0.22918802604394328,
"transfer": 0.7708119739560567
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 103.8 | 0.27871 | 0.770812 | 1.166268 | 0.770812 | 0.229188 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.122222 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | YIIRVUDGRKEWBV-CZUXAOBFSA-N | NOECSYBNZHIVHW-LKADTRSGSA-N | C=C1CCC2CCCCC2C1CC=C1C=COC1=O | C1CC2CCC3C4CCCC4CCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "93.2",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 93.2,
"aggregate_max": 93.2,
"aggregate_q1": 93.2,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "197",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 197,
"aggregate_max": 197,
"aggregate_q1": 197,
"aggreg... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant UGT2B7","confidence":0.95,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT2B7","extra_details":"Intrinsic clearance calculated for 19‐O‐glucuronidation of DEH by recombinant human UGT2B7.","extraction_id":"ext_32","global_identifier":"SMILES:189848","measurement_text":"93.2","... | {"assay_system":"recombinant human CES2","confidence":0.94,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CES2","extra_details":"Derived from recombinant CES2 protein expressed in vitro; value from Table 1.","extraction_id":"ext_12","global_identifier":"SMILES:54380","measurement_text":"197","molecular_form... | L6 | hepatic_clearance_metabolic_stability | sr_2e92c73a0a0e48cdbf8f0c1ec38eae04 | sr_d5e254abe55349a688cf75a444c25ab4 | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(=O)N1c2ccccc2CC(=O)c2ccccc21</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: AKR1C2
- Species: human
- Assay system: recombinant human cytosolic enzymes
- Extra... | (A) | train | 63168a0e67e734ba5af4ca81023b16a64d01a17f42dfb04b3e7f24071334d6e2 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:27e6fd623501d6f376b2ce0a4275a91a6d9bc71410709569d2746a85e8d14716 | bioavailability_ma:1066cc29c2b827594aa5bdee7443059859837b655d1020d358b396af14b75de6 | bioavailability_ma:27e6fd623501d6f376b2ce0a4275a91a6d9bc71410709569d2746a85e8d14716 | YIIRVUDGRKEWBV-CZUXAOBFSA-N | CTRLABGOLIVAIY-UHFFFAOYSA-N | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C=COC1=O | NC(=O)N1c2ccccc2CC(=O)c2ccccc21 | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT2B7",
"Species=human",
"Assay system=recombinant UGT2B7",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=AKR1C2",
"Species=human",
"Assay system=recombinant human cytosolic enzymes",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.969416 | 2.423082 | 0.453666 | 1.166268 | {
"nontransfer": 0.4725017254717264,
"transfer": 0.5274982745282736
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 171.7 | 0.38899 | 0.527498 | 1.166268 | 0.527498 | 0.472502 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | false | 0.093333 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | YIIRVUDGRKEWBV-CZUXAOBFSA-N | CTRLABGOLIVAIY-UHFFFAOYSA-N | C=C1CCC2CCCCC2C1CC=C1C=COC1=O | O=C1Cc2ccccc2Nc2ccccc21 | {
"aggregation_method": "individual_record",
"display_measurement_text": "93.2",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 93.2,
"aggregate_max": 93.2,
"aggregate_q1": 93.2,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "264.9",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 264.9,
"aggregate_max": 264.9,
"aggregate_q1": 264.9,
... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant UGT2B7","confidence":0.95,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT2B7","extra_details":"Intrinsic clearance calculated for 19‐O‐glucuronidation of DEH by recombinant human UGT2B7.","extraction_id":"ext_32","global_identifier":"SMILES:189848","measurement_text":"93.2","... | {"assay_system":"recombinant human cytosolic enzymes","confidence":0.97,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"AKR1C2","extra_details":"Mean ± S.D. of at least three determinations.","extraction_id":"ext_13","global_identifier":"SMILES:3174698","measurement_text":"264.9","molecular_form":null,"parag... | L6 | hepatic_clearance_metabolic_stability | sr_2e92c73a0a0e48cdbf8f0c1ec38eae04 | sr_01cb3fd813bd461b959d40e7794610cb | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: CES1
- Species: human
- Assay system: recombinant CES1 (cDNA‐expressed)
- Molecular f... | (A) | train | f889fb45402e3d29dcb83986838310f3ffb62d1fcfa6873db2f45bfb5855c53f | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:4d8d1544dca548e8a567b4e7fd5529ab7233ced55361261175d0a71caf2d799c | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:4d8d1544dca548e8a567b4e7fd5529ab7233ced55361261175d0a71caf2d799c | FJHBVJOVLFPMQE-QFIPXVFZSA-N | DJZQIXWGIZIETJ-UHFFFAOYSA-N | CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1 | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A1",
"Species=human",
"Assay system=recombinant human UGT1A1",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=CES1",
"Species=human",
"Assay system=recombinant CES1 (cDNA‐expressed)",
"Molecular form=parent drug",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.482874 | 0.892095 | 0.409221 | 1.166268 | {
"nontransfer": 0.37961284149465657,
"transfer": 0.6203871585053434
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 4.76 | 0.350881 | 0.620387 | 1.166268 | 0.620387 | 0.379613 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.101124 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | FJHBVJOVLFPMQE-QFIPXVFZSA-N | DJZQIXWGIZIETJ-UHFFFAOYSA-N | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | O=C1C=C2CN(Cc3ccccc3)CCC2S1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.04",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.04,
"aggregate_max": 3.04,
"aggregate_q1": 3.04,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "7.8",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 7.8,
"aggregate_max": 7.8,
"aggregate_q1": 7.8,
"aggreg... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant human UGT1A1","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A1","extra_details":"Mean ± SD of three separate experiments.","extraction_id":"ext_27","global_identifier":"SMILES:1660562","measurement_text":"3.04±0.83","molecular_form":null,"paragraph_idx":48... | {"assay_system":"recombinant CES1 (cDNA‐expressed)","confidence":0.98,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"CES1","extra_details":null,"extraction_id":"ext_14","global_identifier":"SMILES:3765073","measurement_text":"7.8","molecular_form":"parent drug","paragraph_idx":50,"pmid":"24170778","qualifyi... | L6 | hepatic_clearance_metabolic_stability | sr_be5fc739e155409c8b2aa0c157ccc82d | sr_e46239b3935f46388a49a56b9feac1e9 | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: UGT2B7
- Species: human
- Assay system: recombi... | (A) | train | e329375654b283e0f231f75f4eadfc2ab6e7bb9ce93e16677c5ece31bfe9cc2d | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:d0d1cc346daf7ee447bfc84692aee7a53c734820f02a60b870fd719624638c61 | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:d0d1cc346daf7ee447bfc84692aee7a53c734820f02a60b870fd719624638c61 | FJHBVJOVLFPMQE-QFIPXVFZSA-N | RRRXPPIDPYTNJG-UHFFFAOYSA-N | CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A1",
"Species=human",
"Assay system=recombinant human UGT1A1",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT2B7",
"Species=human",
"Assay system=recombinant UGT",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.482874 | 0.636488 | 0.153614 | 1.166268 | {
"nontransfer": 0.06399261700686654,
"transfer": 0.9360073829931335
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 1.29 | 0.131714 | 0.936007 | 1.166268 | 0.936007 | 0.063993 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.013333 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | FJHBVJOVLFPMQE-QFIPXVFZSA-N | RRRXPPIDPYTNJG-UHFFFAOYSA-N | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | parent:RRRXPPIDPYTNJG-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.04",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.04,
"aggregate_max": 3.04,
"aggregate_q1": 3.04,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.33",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.33,
"aggregate_max": 4.33,
"aggregate_q1": 4.33,
"ag... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant human UGT1A1","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A1","extra_details":"Mean ± SD of three separate experiments.","extraction_id":"ext_27","global_identifier":"SMILES:1660562","measurement_text":"3.04±0.83","molecular_form":null,"paragraph_idx":48... | {"assay_system":"recombinant UGT","confidence":0.96,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT2B7","extra_details":"Measured with substrate concentrations of 25–750 µM; recombinant enzyme expressed in baculovirus‐infected insect cells.","extraction_id":"ext_7","global_identifier":"SMILES:3284176","m... | L6 | hepatic_clearance_metabolic_stability | sr_be5fc739e155409c8b2aa0c157ccc82d | sr_506a529df76344a9b484cd53a6a6d0d9 | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: FMO3
- Speci... | (A) | train | 8cdc250a1ab6ce07fd74527b055dd19c00bff357c1a41b02f956207fabe41750 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:97236c1a501980574284ddb2b7968ab80b6fdb81e22a07c4fe22658d675b2517 | bioavailability_ma:e18b5d5f48474afcb87ca69ea8097a230c809f4ebcac47f418c788bbdca7fcc6 | bioavailability_ma:97236c1a501980574284ddb2b7968ab80b6fdb81e22a07c4fe22658d675b2517 | FJHBVJOVLFPMQE-QFIPXVFZSA-N | IOUMBCGOXOKZAE-CLIYFGAVSA-N | CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC | COc1ccc(C(=O)Nc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1 | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A1",
"Species=human",
"Assay system=recombinant human UGT1A1",
"Source unit=µL/min/mg protein"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=FMO3",
"Species=human",
"Assay system=recombinant human FMO3",
"Source unit=µL/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.482874 | 0.287802 | 0.195072 | 1.166268 | {
"nontransfer": 0.08888029823745036,
"transfer": 0.9111197017625496
} | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg protein\",\"recombinant enzyme\",\"human gene\",\"L6\"]",
"quer... | 1.1 | 0.167262 | 0.91112 | 1.166268 | 0.91112 | 0.08888 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.105263 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg protein","recombinant enzyme","human gene","L6"] | FJHBVJOVLFPMQE-QFIPXVFZSA-N | IOUMBCGOXOKZAE-CLIYFGAVSA-N | O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3 | O=C(Nc1cccc(OC2CCCCO2)c1NC(=O)c1ccc(N2CCCNCC2)cc1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.04",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.04,
"aggregate_max": 3.04,
"aggregate_q1": 3.04,
"ag... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.94",
"display_unit_text": "µL/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.94,
"aggregate_max": 1.94,
"aggregate_q1": 1.94,
"ag... | 200 | 172 | 59 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant human UGT1A1","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A1","extra_details":"Mean ± SD of three separate experiments.","extraction_id":"ext_27","global_identifier":"SMILES:1660562","measurement_text":"3.04±0.83","molecular_form":null,"paragraph_idx":48... | {"assay_system":"recombinant human FMO3","confidence":0.97,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"FMO3","extra_details":null,"extraction_id":"ext_8","global_identifier":"SMILES:2228648","measurement_text":"1.94","molecular_form":null,"paragraph_idx":23,"pmid":"22382330","qualifying_conditions":null,... | L6 | hepatic_clearance_metabolic_stability | sr_be5fc739e155409c8b2aa0c157ccc82d | sr_c165a81d3988417b8487f74565a83196 | ["fh","intrinsic_clearance","µL/min/mg protein","recombinant enzyme","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=[N+]([O-])c1ccc(O)cc1</SMILES>
- Endpoint: ugt_metabolism
- Enzyme or pathway: UDP glucuronyltransferase
- Species: rat
- Assay system: detergent-activated rat liver microsome... | (A) | train | 526ad16ecdd4e831c2190720fe7175201454b011197c8fd5185e463d056ef3b9 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:a546d5afd804f090d85b3b409453df77870353cf62299b70f2a1ec28181160e8 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:a546d5afd804f090d85b3b409453df77870353cf62299b70f2a1ec28181160e8 | ROKSAUSPJGWCSM-UWVGGRQHSA-N | BTJIUGUIPKRLHP-UHFFFAOYSA-N | CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2 | O=[N+]([O-])c1ccc(O)cc1 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UDP‐glucuronosyltransferase",
"Species=rat",
"Assay system=rat liver microsomes",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UDP glucuronyltransferase",
"Species=rat",
"Assay system=detergent-activated rat liver microsomes",
"Qualifying conditions=No induction (control)",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.579784 | 1.382017 | 0.197767 | 0.84942 | {
"nontransfer": 0.15819167060208306,
"transfer": 0.8418083293979169
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"rat\",\"L6\"]",
"query_condition_scope"... | 13.9 | 0.232826 | 0.841808 | 0.84942 | 0.841808 | 0.158192 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.121951 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ROKSAUSPJGWCSM-UWVGGRQHSA-N | BTJIUGUIPKRLHP-UHFFFAOYSA-N | C1=CC2CC(C1)C2 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "38",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 38,
"aggregate_max": 38,
"aggregate_q1": 38,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "24.1",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 24.1,
"aggregate_max": 24.1,
"aggregate_q1": 24.1,
"... | 110 | 104 | 34 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"rat liver microsomes","confidence":1.0,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UDP‐glucuronosyltransferase","extra_details":"Induced with phenobarbital","extraction_id":"ext_24","global_identifier":"SMILES:849255","measurement_text":"38","molecular_form":null,"paragraph_idx":31,"pmid":"28... | {"assay_system":"detergent-activated rat liver microsomes","confidence":0.96,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UDP glucuronyltransferase","extra_details":"Male rats","extraction_id":"ext_35","global_identifier":"SMILES:3981767","measurement_text":"24.1 ± 2.2","molecular_form":null,"paragraph_idx":47... | L6 | hepatic_clearance_metabolic_stability | sr_eadef844c6594276944448c82a8d420d | sr_5bf130147cf0417da58f295212818831 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Nc1ccc(-c2ccccc2)cc1</SMILES>
- Endpoint: ugt_metabolism
- Enzyme or pathway: UGT
- Species: rat
- Assay system: rat liver microsomes
- Extra details: Km = 0.52 ± 0.03 µM.
- Sup... | (A) | train | b322e8b6285c37a48e1442a6d70938e2f06e3d2105125a0b19ca151b3ec532d9 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:44587c8b9e93179b88d2fed25e272996a80796f61f9541b1f72d7c7543d78891 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:44587c8b9e93179b88d2fed25e272996a80796f61f9541b1f72d7c7543d78891 | ROKSAUSPJGWCSM-UWVGGRQHSA-N | DMVOXQPQNTYEKQ-UHFFFAOYSA-N | CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2 | Nc1ccc(-c2ccccc2)cc1 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UDP‐glucuronosyltransferase",
"Species=rat",
"Assay system=rat liver microsomes",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT",
"Species=rat",
"Assay system=rat liver microsomes",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.579784 | 1.447158 | 0.132626 | 0.84942 | {
"nontransfer": 0.08027376899348948,
"transfer": 0.9197262310065105
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"rat\",\"L6\"]",
"query_condition_scope"... | 10 | 0.156137 | 0.919726 | 0.84942 | 0.919726 | 0.080274 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.04878 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ROKSAUSPJGWCSM-UWVGGRQHSA-N | DMVOXQPQNTYEKQ-UHFFFAOYSA-N | C1=CC2CC(C1)C2 | c1ccc(-c2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "38",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 38,
"aggregate_max": 38,
"aggregate_q1": 38,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "28",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 28,
"aggregate_max": 28,
"aggregate_q1": 28,
"aggregat... | 110 | 104 | 34 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"rat liver microsomes","confidence":1.0,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UDP‐glucuronosyltransferase","extra_details":"Induced with phenobarbital","extraction_id":"ext_24","global_identifier":"SMILES:849255","measurement_text":"38","molecular_form":null,"paragraph_idx":31,"pmid":"28... | {"assay_system":"rat liver microsomes","confidence":0.96,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT","extra_details":"Km = 0.52 ± 0.03 µM.","extraction_id":"ext_38","global_identifier":"SMILES:3341369","measurement_text":"28.0","molecular_form":null,"paragraph_idx":27,"pmid":"11854148","qualifying_condit... | L6 | hepatic_clearance_metabolic_stability | sr_eadef844c6594276944448c82a8d420d | sr_03eb8905970744dda7e179f25cfbcb7c | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Oc1ccc2ccc3cccc4ccc1c2c34</SMILES>
- Endpoint: ugt_metabolism
- Enzyme or pathway: UGT
- Species: rat
- Assay system: rat liver microsomes
- Extra details: Measured in control (... | (A) | train | eb50c3f2dfcfbf699e76fe247575e9b0b5a307eef21ec6f2cfeb7082d05ce21f | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:dc8335c318acde83daa5e82cb05c0ea0522b145d860e849eaa9948d790dc39c9 | bioavailability_ma:cf1bb0d3db036d6a2cb2358e3494bc67bf7088931539c6759d790c86581e1891 | bioavailability_ma:dc8335c318acde83daa5e82cb05c0ea0522b145d860e849eaa9948d790dc39c9 | ROKSAUSPJGWCSM-UWVGGRQHSA-N | BIJNHUAPTJVVNQ-UHFFFAOYSA-N | CC1(C)[C@H]2CC=C(CCO)[C@@H]1C2 | Oc1ccc2ccc3cccc4ccc1c2c34 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UDP‐glucuronosyltransferase",
"Species=rat",
"Assay system=rat liver microsomes",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT",
"Species=rat",
"Assay system=rat liver microsomes",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 1.579784 | 1.491362 | 0.088422 | 0.84942 | {
"nontransfer": 0.04931138666437074,
"transfer": 0.9506886133356293
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"rat\",\"L6\"]",
"query_condition_scope"... | 7 | 0.104097 | 0.950689 | 0.84942 | 0.950689 | 0.049311 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.066667 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat","L6"] | ROKSAUSPJGWCSM-UWVGGRQHSA-N | BIJNHUAPTJVVNQ-UHFFFAOYSA-N | C1=CC2CC(C1)C2 | c1cc2ccc3cccc4ccc(c1)c2c34 | {
"aggregation_method": "individual_record",
"display_measurement_text": "38",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 38,
"aggregate_max": 38,
"aggregate_q1": 38,
"aggregat... | {
"aggregation_method": "individual_record",
"display_measurement_text": "31",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 31,
"aggregate_max": 31,
"aggregate_q1": 31,
"aggregat... | 110 | 104 | 34 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"rat liver microsomes","confidence":1.0,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UDP‐glucuronosyltransferase","extra_details":"Induced with phenobarbital","extraction_id":"ext_24","global_identifier":"SMILES:849255","measurement_text":"38","molecular_form":null,"paragraph_idx":31,"pmid":"28... | {"assay_system":"rat liver microsomes","confidence":0.96,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT","extra_details":"Measured in control (untreated) rats.","extraction_id":"ext_35","global_identifier":"SMILES:4130748","measurement_text":"31","molecular_form":null,"paragraph_idx":39,"pmid":"9101589","qua... | L6 | hepatic_clearance_metabolic_stability | sr_eadef844c6594276944448c82a8d420d | sr_5e0a14537a5242d19a7c265bf70b09f2 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","rat"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCOc1ccc(NC(N)=O)cc1</SMILES>
- Endpoint: ugt_metabolism
- Species: human
- Assay system: human liver microsomes
- Supporting evidence: Human liver microsome (HLM) preparations ... | (A) | train | 8b45541fccd7fb9f7e887a7190767522c6932a7e5e227c4c0130321f54fda110 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:2faddc77463f65be985928665383600a1f2c697263d14338bb5827889af585d9 | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:2faddc77463f65be985928665383600a1f2c697263d14338bb5827889af585d9 | BQJCRHHNABKAKU-KBQPJGBKSA-N | GGLIEWRLXDLBBF-UHFFFAOYSA-N | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | CCOc1ccc(NC(N)=O)cc1 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT (glucuronidation)",
"Species=human",
"Assay system=human liver microsomes",
"Qualifying conditions=native microsomes",
"Molecular form=morphine",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.045757 | -1.316953 | 0.271195 | 0.907247 | {
"nontransfer": 0.26682620864448814,
"transfer": 0.7331737913555119
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scop... | 0.0418 | 0.298921 | 0.733174 | 0.907247 | 0.733174 | 0.266826 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.089552 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | BQJCRHHNABKAKU-KBQPJGBKSA-N | GGLIEWRLXDLBBF-UHFFFAOYSA-N | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.09",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.09,
"aggregate_max": 0.09,
"aggregate_q1": 0.09,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.0482",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.0482,
"aggregate_max": 0.0482,
"aggregate_q1": 0.0... | 76 | 74 | 35 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.97,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT (glucuronidation)","extra_details":"high‐affinity component Vmax for morphine glucuronidation","extraction_id":"ext_7","global_identifier":"SMILES:1801717","measurement_text":"0.09 ± 0.02","molecular_for... | {"assay_system":"human liver microsomes","confidence":0.97,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":null,"extra_details":null,"extraction_id":"ext_6","global_identifier":"SMILES:1594718","measurement_text":"0.0482 ± 0.0180","molecular_form":null,"paragraph_idx":20,"pmid":"16897040","qualifying_conditions":n... | L6 | hepatic_clearance_metabolic_stability | sr_bf52483ae1204c4483f6295a70cbc1c3 | sr_931b0a43e875408c833f7acd0446140b | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)c1ccc(C(C)C)c(O)c1</SMILES>
- Endpoint: ugt_metabolism
- Enzyme or pathway: UGT
- Species: human
- Assay system: pooled human liver microsomes
- Molecular form: 2,5-DIP
- S... | (A) | train | 71cd7124f3f94f50cfdfe3f0079f7c158de81e4f04bd3101c23d3fe0f882244d | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:059ca17df7f7be1e04b21be8045e96260a9a74b3d20836f8666262bbe97b3aa5 | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:059ca17df7f7be1e04b21be8045e96260a9a74b3d20836f8666262bbe97b3aa5 | BQJCRHHNABKAKU-KBQPJGBKSA-N | VFNUNYPYULIJSN-UHFFFAOYSA-N | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | CC(C)c1ccc(C(C)C)c(O)c1 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT (glucuronidation)",
"Species=human",
"Assay system=human liver microsomes",
"Qualifying conditions=native microsomes",
"Molecular form=morphine",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT",
"Species=human",
"Assay system=pooled human liver microsomes",
"Molecular form=2,5-DIP",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.045757 | -0.712198 | 0.333559 | 0.907247 | {
"nontransfer": 0.4198499527564703,
"transfer": 0.5801500472435297
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scop... | 0.104 | 0.367661 | 0.58015 | 0.907247 | 0.58015 | 0.41985 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | false | 0.116667 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | BQJCRHHNABKAKU-KBQPJGBKSA-N | VFNUNYPYULIJSN-UHFFFAOYSA-N | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.09",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.09,
"aggregate_max": 0.09,
"aggregate_q1": 0.09,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.194",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.194,
"aggregate_max": 0.194,
"aggregate_q1": 0.194,... | 76 | 74 | 35 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.97,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT (glucuronidation)","extra_details":"high‐affinity component Vmax for morphine glucuronidation","extraction_id":"ext_7","global_identifier":"SMILES:1801717","measurement_text":"0.09 ± 0.02","molecular_for... | {"assay_system":"pooled human liver microsomes","confidence":0.98,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT","extra_details":null,"extraction_id":"ext_14","global_identifier":"SMILES:743116","measurement_text":"0.194","molecular_form":"2,5-DIP","paragraph_idx":15,"pmid":"12576683","qualifying_conditions... | L6 | hepatic_clearance_metabolic_stability | sr_bf52483ae1204c4483f6295a70cbc1c3 | sr_48c252d50e9744cfa7f67c96d402d1a8 | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</SMILES>
- Endpoint: ugt_metabolism
- Species: human
- Assay syste... | (A) | train | c6fe97b893edb120360f36012e3c300e6f25166a4edbcf4e992763ff6a9cb79b | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:638092a3eced0de0a2778ecedd1dc91b6e95d37f4cf9643c5fbd7a6fd5a6b27d | bioavailability_ma:44f111881e3d8584c956187a5970ffe9849f7b0be077bbf38b1068b06ac23b56 | bioavailability_ma:638092a3eced0de0a2778ecedd1dc91b6e95d37f4cf9643c5fbd7a6fd5a6b27d | BQJCRHHNABKAKU-KBQPJGBKSA-N | NISPVUDLMHQFRQ-MKIKIEMVSA-N | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=ugt_metabolism",
"Enzyme or pathway=UGT (glucuronidation)",
"Species=human",
"Assay system=human liver microsomes",
"Qualifying conditions=native microsomes",
"Molecular form=morphine",
"Source unit=nmol/min/mg protein"
] | [
"Endpoint=ugt_metabolism",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=nmol/min/mg protein"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -1.045757 | -0.879426 | 0.166331 | 0.907247 | {
"nontransfer": 0.10278696498071926,
"transfer": 0.8972130350192807
} | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"ugt_metabolism\",\"nmol/min/mg protein\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scop... | 0.042 | 0.183337 | 0.897213 | 0.907247 | 0.897213 | 0.102787 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.115789 | -1 | -1 | -1 | fh | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human","L6"] | BQJCRHHNABKAKU-KBQPJGBKSA-N | NISPVUDLMHQFRQ-MKIKIEMVSA-N | C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5 | O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.09",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.09,
"aggregate_max": 0.09,
"aggregate_q1": 0.09,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.132",
"display_unit_text": "nmol/min/mg protein",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.132,
"aggregate_max": 0.132,
"aggregate_q1": 0.132,... | 76 | 74 | 35 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.97,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":"UGT (glucuronidation)","extra_details":"high‐affinity component Vmax for morphine glucuronidation","extraction_id":"ext_7","global_identifier":"SMILES:1801717","measurement_text":"0.09 ± 0.02","molecular_for... | {"assay_system":"human liver microsomes","confidence":0.96,"endpoint_name":"ugt_metabolism","enzyme_or_pathway":null,"extra_details":"Maximum velocity V_max for cucurbitacin I glucuronidation.","extraction_id":"ext_28","global_identifier":"SMILES:602264","measurement_text":"0.132","molecular_form":null,"paragraph_idx":... | L6 | hepatic_clearance_metabolic_stability | sr_bf52483ae1204c4483f6295a70cbc1c3 | sr_bf21ef58317a4c609cd3cd2c16f2a86a | ["fh","ugt_metabolism","nmol/min/mg protein","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O</S... | (A) | train | e8ac2d152aedbbccab1c60d1ab439c940bcea71b74585ef8c1e780dbcf500b8d | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:ca7737a90571f59b53c564fc1616ddcce927c08542ebaa51802c984ce25cffcf | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:ca7737a90571f59b53c564fc1616ddcce927c08542ebaa51802c984ce25cffcf | IVSZLXZYQVIEFR-UHFFFAOYSA-N | AGOYDEPGAOXOCK-KCBOHYOISA-N | Cc1cccc(C)c1 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=cyp_metabolism",
"Enzyme or pathway=CYP2E1",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=µM"
] | [
"Endpoint=cyp_metabolism",
"Enzyme or pathway=CYP3A4",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=µM"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.633468 | 0.739572 | 0.106104 | 0.802312 | {
"nontransfer": 0.0643127096973245,
"transfer": 0.9356872903026755
} | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"cyp_metabolism\",\"\\u00b5M\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scope": "exact_... | 1.19 | 0.132248 | 0.935687 | 0.802312 | 0.935687 | 0.064313 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.024096 | -1 | -1 | -1 | fh | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | IVSZLXZYQVIEFR-UHFFFAOYSA-N | AGOYDEPGAOXOCK-KCBOHYOISA-N | c1ccccc1 | O=C1CCCCOC(=O)CC(OC2CCCCO2)CC(OC2CCCCO2)CCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.3",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.3,
"aggregate_max": 4.3,
"aggregate_q1": 4.3,
"aggregate_q3": 4.3
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "5.49",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5.49,
"aggregate_max": 5.49,
"aggregate_q1": 5.49,
"aggregate_q3": 5.... | 45 | 41 | 31 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.96,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":"CYP2E1","extra_details":"Mean ± SD and range as reported in Table 3; represents the Km for the high‐affinity CYP2E1‐catalyzed component.","extraction_id":"ext_5","global_identifier":"SMILES:2813092","measure... | {"assay_system":"human liver microsomes","confidence":0.98,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":"CYP3A4","extra_details":"kinact = 4.32 h−1","extraction_id":"ext_9","global_identifier":"SMILES:1641055","measurement_text":"5.49","molecular_form":null,"paragraph_idx":27,"pmid":"19884323","qualifying_condi... | L6 | hepatic_clearance_metabolic_stability | sr_0c91c0a2876248eba3070007f53b24e0 | sr_7df2d0a3bcbe45dc917b76a4398a857d | ["fh","cyp_metabolism","µM","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=NN1CCCC1c1cccnc1</SMILES>
- Endpoint: cyp_metabolism
- Enzyme or pathway: CYP2A6
- Species: human
- Assay system: human liver microsomes
- Extra details: K_m for lactol format... | (A) | train | 411b886ec34429a73c51e8a89ca0063880979b8a6a05f64ed2557f3981de5e61 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:2c772abdaf7e1e2d3f9ae0577439f6ca68390ec22b6e7b330b8e344328e4f92e | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:2c772abdaf7e1e2d3f9ae0577439f6ca68390ec22b6e7b330b8e344328e4f92e | IVSZLXZYQVIEFR-UHFFFAOYSA-N | XKABJYQDMJTNGQ-UHFFFAOYSA-N | Cc1cccc(C)c1 | O=NN1CCCC1c1cccnc1 | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=cyp_metabolism",
"Enzyme or pathway=CYP2E1",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=µM"
] | [
"Endpoint=cyp_metabolism",
"Enzyme or pathway=CYP2A6",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=µM"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.633468 | 0.69897 | 0.065502 | 0.802312 | {
"nontransfer": 0.039787932439760754,
"transfer": 0.9602120675602392
} | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"cyp_metabolism\",\"\\u00b5M\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scope": "exact_... | 0.7 | 0.081641 | 0.960212 | 0.802312 | 0.960212 | 0.039788 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.1 | -1 | -1 | -1 | fh | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | IVSZLXZYQVIEFR-UHFFFAOYSA-N | XKABJYQDMJTNGQ-UHFFFAOYSA-N | c1ccccc1 | c1cncc(C2CCCN2)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.3",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.3,
"aggregate_max": 4.3,
"aggregate_q1": 4.3,
"aggregate_q3": 4.3
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "5",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 5,
"aggregate_max": 5,
"aggregate_q1": 5,
"aggregate_q3": 5
} | 45 | 41 | 31 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.96,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":"CYP2E1","extra_details":"Mean ± SD and range as reported in Table 3; represents the Km for the high‐affinity CYP2E1‐catalyzed component.","extraction_id":"ext_5","global_identifier":"SMILES:2813092","measure... | {"assay_system":"human liver microsomes","confidence":0.93,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":"CYP2A6","extra_details":"K_m for lactol formation (5'-hydroxylation).","extraction_id":"ext_6","global_identifier":"SMILES:3884961","measurement_text":"5","molecular_form":null,"paragraph_idx":0,"pmid":"9276... | L6 | hepatic_clearance_metabolic_stability | sr_0c91c0a2876248eba3070007f53b24e0 | sr_4bfba3a3c00247cba4b2b2ef10ef85a8 | ["fh","cyp_metabolism","µM","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1</SMILES>
- Endpoint: cyp_metabolism
- Species: human
- Assay system: human liver microsomes
- Molecular form: (R)-flurbiprofen
- Extra deta... | (A) | train | 595fd0b0db9f0e91ebcb2ea3bdee94f5ebe68a994fe7176b5a9397584ab50dda | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:77a16cfe844fd93871fb6def1be8fe03d6d7555b80eea8f2f6351b5defeb7fa2 | bioavailability_ma:be5709b8911478537473491b399da5d87cd4bc824dd6b12ba8c2cde9aea5f109 | bioavailability_ma:77a16cfe844fd93871fb6def1be8fe03d6d7555b80eea8f2f6351b5defeb7fa2 | IVSZLXZYQVIEFR-UHFFFAOYSA-N | SYTBZMRGLBWNTM-SNVBAGLBSA-N | Cc1cccc(C)c1 | C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=cyp_metabolism",
"Enzyme or pathway=CYP2E1",
"Species=human",
"Assay system=human liver microsomes",
"Source unit=µM"
] | [
"Endpoint=cyp_metabolism",
"Species=human",
"Assay system=human liver microsomes",
"Molecular form=(R)-flurbiprofen",
"Source unit=µM"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.633468 | 0.491362 | 0.142107 | 0.802312 | {
"nontransfer": 0.09719518192555898,
"transfer": 0.902804818074441
} | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"cyp_metabolism\",\"\\u00b5M\",\"liver microsomes\",\"human\",\"L6\"]",
"query_condition_scope": "exact_... | 1.2 | 0.177121 | 0.902805 | 0.802312 | 0.902805 | 0.097195 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.162162 | -1 | -1 | -1 | fh | ["fh","cyp_metabolism","\u00b5M","liver microsomes","human","L6"] | IVSZLXZYQVIEFR-UHFFFAOYSA-N | SYTBZMRGLBWNTM-SNVBAGLBSA-N | c1ccccc1 | c1ccc(-c2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.3",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.3,
"aggregate_max": 4.3,
"aggregate_q1": 4.3,
"aggregate_q3": 4.3
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.1",
"display_unit_text": "µM",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.1,
"aggregate_max": 3.1,
"aggregate_q1": 3.1,
"aggregate_q3": 3.1
} | 45 | 41 | 31 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"human liver microsomes","confidence":0.96,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":"CYP2E1","extra_details":"Mean ± SD and range as reported in Table 3; represents the Km for the high‐affinity CYP2E1‐catalyzed component.","extraction_id":"ext_5","global_identifier":"SMILES:2813092","measure... | {"assay_system":"human liver microsomes","confidence":0.97,"endpoint_name":"cyp_metabolism","enzyme_or_pathway":null,"extra_details":"Km reported as mean ± SD for the oxidation of (R)-flurbiprofen to its 4'-hydroxy metabolite.","extraction_id":"ext_1","global_identifier":"SMILES:2462628","measurement_text":"3.1 ± 0.8",... | L6 | hepatic_clearance_metabolic_stability | sr_0c91c0a2876248eba3070007f53b24e0 | sr_f5d69b73e1bd467d9a4a5502443185a5 | ["fh","cyp_metabolism","µM","liver microsomes","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: UGT1A9*1
- Species: human
- Assay system: recombinant microsome... | (A) | train | cfaa478b576d2b48888d6a334314be4f00433408d3dd4f4ca3c416125edcc5dd | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:973f8a7c09143634cf714e62fcf4fe3da25d3f075bdcdf756411da2cb365d685 | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:973f8a7c09143634cf714e62fcf4fe3da25d3f075bdcdf756411da2cb365d685 | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | XQZVQQZZOVBNLU-QDTBLXIISA-N | C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O | C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A9*2",
"Species=human",
"Assay system=recombinant microsomes (HEK‐293 expressed)",
"Source unit=µL/min/mg"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A9*1",
"Species=human",
"Assay system=recombinant microsomes (HEK‐293 expressed)",
"Source unit=µL/min/mg"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -0.30103 | -0.221849 | 0.079181 | 1.389381 | {
"nontransfer": 0.03136798758326331,
"transfer": 0.9686320124167367
} | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg\",\"recombinant microsomes\",\"human gene\",\"L6\"]",
"query_co... | 0.1 | 0.05699 | 0.968632 | 1.389381 | 0.968632 | 0.031368 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.625 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | XQZVQQZZOVBNLU-QDTBLXIISA-N | c1ccc2c(c1)CCC1C2CCC2CCCC21 | O=C1CCC2C1CCC1c3ccccc3CCC12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.5",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.5,
"aggregate_max": 0.5,
"aggregate_q1": 0.5,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.6",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.6,
"aggregate_max": 0.6,
"aggregate_q1": 0.6,
"aggregate_q3":... | 66 | 66 | 11 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant microsomes (HEK‐293 expressed)","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A9*2","extra_details":"position 3 hydroxyl","extraction_id":"ext_29","global_identifier":"SMILES:2549715","measurement_text":"0.5","molecular_form":null,"paragraph_idx":27,"pmid"... | {"assay_system":"recombinant microsomes (HEK‐293 expressed)","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A9*1","extra_details":"position 3 hydroxyl","extraction_id":"ext_13","global_identifier":"SMILES:2549713","measurement_text":"0.6","molecular_form":null,"paragraph_idx":27,"pmid"... | L6 | hepatic_clearance_metabolic_stability | sr_0adf57df4e2d447aa90e6a2a2928f3a3 | sr_54d17518e3194b169c796eb103608c54 | ["fh","intrinsic_clearance","µL/min/mg","recombinant microsomes","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCC(CCC)C(=O)O</SMILES>
- Endpoint: intrinsic_clearance
- Enzyme or pathway: UGT1A8
- Species: human
- Assay system: recombinant UGT supersomes
- Supporting evidence: UGT1A8 co... | (A) | train | 2d6e66620608cd7f060b9aad7c55d37f26f1df77794ab8339b9495a7a22662be | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:05c48ae522cbd9cfd142d04dd33ae6c97da600cf3af8a1089d0405d49a8e19be | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:05c48ae522cbd9cfd142d04dd33ae6c97da600cf3af8a1089d0405d49a8e19be | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | NIJJYAXOARWZEE-UHFFFAOYSA-N | C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O | CCCC(CCC)C(=O)O | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A9*2",
"Species=human",
"Assay system=recombinant microsomes (HEK‐293 expressed)",
"Source unit=µL/min/mg"
] | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A8",
"Species=human",
"Assay system=recombinant UGT supersomes",
"Source unit=µL/min/mg"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -0.30103 | -0.823909 | 0.522879 | 1.389381 | {
"nontransfer": 0.44112287413870055,
"transfer": 0.5588771258612995
} | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg\",\"recombinant microsomes\",\"human gene\",\"L6\"]",
"query_co... | 0.35 | 0.376339 | 0.558877 | 1.389381 | 0.558877 | 0.441123 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | false | 0.037736 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | NIJJYAXOARWZEE-UHFFFAOYSA-N | c1ccc2c(c1)CCC1C2CCC2CCCC21 | parent:NIJJYAXOARWZEE-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.5",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.5,
"aggregate_max": 0.5,
"aggregate_q1": 0.5,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.15",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.15,
"aggregate_max": 0.15,
"aggregate_q1": 0.15,
"aggregate_... | 66 | 66 | 11 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant microsomes (HEK‐293 expressed)","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A9*2","extra_details":"position 3 hydroxyl","extraction_id":"ext_29","global_identifier":"SMILES:2549715","measurement_text":"0.5","molecular_form":null,"paragraph_idx":27,"pmid"... | {"assay_system":"recombinant UGT supersomes","confidence":1.0,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A8","extra_details":null,"extraction_id":"ext_33","global_identifier":"SMILES:1022706","measurement_text":"0.15","molecular_form":null,"paragraph_idx":39,"pmid":"18838507","qualifying_conditions"... | L6 | hepatic_clearance_metabolic_stability | sr_0adf57df4e2d447aa90e6a2a2928f3a3 | sr_1d3447f00dd3416e8552b1f7912d291d | ["fh","intrinsic_clearance","µL/min/mg","recombinant microsomes","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12</SMILES>
- Endpoint: intrinsic_clearance
- Species: human
- Assay system: UGT1A1 supersomes
- Extra details... | (A) | train | ac92512621aa43120a3f6b11f01a161b1cd923db346cebe5de0b2b6c9b220dd0 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:e99b630036cff7e4759fdd9e30c2554091d988792eb7827fb841738ba8d0b64b | bioavailability_ma:a02295487e6faebab0970cd5a87a3892e0e27a5e628fe181f72e54a93655bb4d | bioavailability_ma:e99b630036cff7e4759fdd9e30c2554091d988792eb7827fb841738ba8d0b64b | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | WVPSKSLAZQPAKQ-CDMJZVDBSA-N | C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O | N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12 | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=intrinsic_clearance",
"Enzyme or pathway=UGT1A9*2",
"Species=human",
"Assay system=recombinant microsomes (HEK‐293 expressed)",
"Source unit=µL/min/mg"
] | [
"Endpoint=intrinsic_clearance",
"Species=human",
"Assay system=UGT1A1 supersomes",
"Source unit=µL/min/mg"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | -0.30103 | 0.20412 | 0.50515 | 1.389381 | {
"nontransfer": 0.4099412875859343,
"transfer": 0.5900587124140657
} | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"intrinsic_clearance\",\"\\u00b5L/min/mg\",\"recombinant microsomes\",\"human gene\",\"L6\"]",
"query_co... | 1.1 | 0.363579 | 0.590059 | 1.389381 | 0.590059 | 0.409941 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | false | 0.082353 | -1 | -1 | -1 | fh | ["fh","intrinsic_clearance","\u00b5L/min/mg","recombinant microsomes","human gene","L6"] | QOZFCKXEVSGWGS-ZHIYBZGJSA-N | WVPSKSLAZQPAKQ-CDMJZVDBSA-N | c1ccc2c(c1)CCC1C2CCC2CCCC21 | O=c1ccn(-c2ccccc2)c2nc(N3CC4CC4C3)ccc12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.5",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.5,
"aggregate_max": 0.5,
"aggregate_q1": 0.5,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.6",
"display_unit_text": "µL/min/mg",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.6,
"aggregate_max": 1.6,
"aggregate_q1": 1.6,
"aggregate_q3":... | 66 | 66 | 11 | id | train_and_validation_exact_bucket.v24 | log10 | {"assay_system":"recombinant microsomes (HEK‐293 expressed)","confidence":0.99,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":"UGT1A9*2","extra_details":"position 3 hydroxyl","extraction_id":"ext_29","global_identifier":"SMILES:2549715","measurement_text":"0.5","molecular_form":null,"paragraph_idx":27,"pmid"... | {"assay_system":"UGT1A1 supersomes","confidence":0.96,"endpoint_name":"intrinsic_clearance","enzyme_or_pathway":null,"extra_details":"Kinetic parameters derived from Michaelis–Menten fits (Km=759 µM, Vmax=1160 pmol/min/mg).","extraction_id":"ext_11","global_identifier":"SMILES:3317146","measurement_text":"1.6","molecul... | L6 | hepatic_clearance_metabolic_stability | sr_0adf57df4e2d447aa90e6a2a2928f3a3 | sr_2dc0cd3d10f643269658594088810b12 | ["fh","intrinsic_clearance","µL/min/mg","recombinant microsomes","human gene"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1</SMILES>
- Endpoint: extraction_ratio
- Species: human
- Assay system: in vivo human study
- Extra details: Baseline hepatic extraction wi... | (A) | train | 36c9374767bed4b9e8355917a21aa116f0c9c8972c60e90fd275b72d6f8c1730 | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:8599366ffad06fa69ffe5a7857d7cc56d6e95ea02430a205fbb244f8b5e397e3 | bioavailability_ma:34c74b99e0ea9a31cbf78bed959820694e017f5b86e456343ecf321ec9ecb79b | bioavailability_ma:8599366ffad06fa69ffe5a7857d7cc56d6e95ea02430a205fbb244f8b5e397e3 | bioavailability_ma:34c74b99e0ea9a31cbf78bed959820694e017f5b86e456343ecf321ec9ecb79b | IDBPHNDTYPBSNI-UHFFFAOYSA-N | USSIQXCVUWKGNF-UHFFFAOYSA-N | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1 | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=extraction_ratio",
"Species=human",
"Assay system=clinical in vivo",
"Source unit=fraction"
] | [
"Endpoint=extraction_ratio",
"Species=human",
"Assay system=in vivo human study",
"Source unit=fraction"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.14 | 0.09 | 0.05 | 0.316162 | {
"nontransfer": 0.08177048996723613,
"transfer": 0.9182295100327639
} | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"hepatic_extraction_ratio\",\"fraction\",\"clinical study\",\"human\",\"L6\"]",
"query_condition_scope":... | 0.05 | 0.158147 | 0.91823 | 0.316162 | 0.91823 | 0.08177 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.197183 | -1 | -1 | -1 | fh | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | IDBPHNDTYPBSNI-UHFFFAOYSA-N | USSIQXCVUWKGNF-UHFFFAOYSA-N | O=c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC1 | c1ccc(Cc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.14",
"display_unit_text": "fraction",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.14,
"aggregate_max": 0.14,
"aggregate_q1": 0.14,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.09",
"display_unit_text": "fraction",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.09,
"aggregate_max": 0.09,
"aggregate_q1": 0.09,
"aggregate_q... | 63 | 52 | 20 | id | train_and_validation_exact_bucket.v24 | identity | {"assay_system":"clinical in vivo","confidence":0.96,"endpoint_name":"extraction_ratio","enzyme_or_pathway":null,"extra_details":null,"extraction_id":"ext_9","global_identifier":"SMILES:942154","measurement_text":"0.14","molecular_form":null,"paragraph_idx":49,"pmid":"12657846","qualifying_conditions":null,"smiles":"CC... | {"assay_system":"in vivo human study","confidence":0.94,"endpoint_name":"extraction_ratio","enzyme_or_pathway":null,"extra_details":"Baseline hepatic extraction without enzyme induction or inhibition.","extraction_id":"ext_4","global_identifier":"SMILES:938592","measurement_text":"0.09 ± 0.04","molecular_form":null,"pa... | L6 | hepatic_clearance_metabolic_stability | sr_059c2bc04bce42b990eb6ebdceb4eec4 | sr_7115fc9657034a82b7882b7313b975b9 | ["fh","hepatic_extraction_ratio","fraction","clinical study","human"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCCC(C)C1(CC)C(=O)NC(=S)NC1=O</SMILES>
- Endpoint: extraction_ratio
- Species: human
- Assay system: in vivo clinical pharmacokinetics
- Extra details: Derived from systemic cle... | (A) | train | 9a4c927f9806cdb7084094d182d44679f855c602a80fe29e0434c221e075192c | -1 | null | -1 | null | null | null | bioavailability_ma | fh | minority_first_separate_family_caps_repair_binary_75_25.v24.2 | bioavailability_ma:8599366ffad06fa69ffe5a7857d7cc56d6e95ea02430a205fbb244f8b5e397e3 | bioavailability_ma:11dad9e7f5996afdcad568851f739f104395cffe47e106407279fa55dcc22452 | bioavailability_ma:8599366ffad06fa69ffe5a7857d7cc56d6e95ea02430a205fbb244f8b5e397e3 | bioavailability_ma:11dad9e7f5996afdcad568851f739f104395cffe47e106407279fa55dcc22452 | IDBPHNDTYPBSNI-UHFFFAOYSA-N | IUJDSEJGGMCXSG-UHFFFAOYSA-N | CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1 | CCCC(C)C1(CC)C(=O)NC(=S)NC1=O | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"Endpoint=extraction_ratio",
"Species=human",
"Assay system=clinical in vivo",
"Source unit=fraction"
] | [
"Endpoint=extraction_ratio",
"Species=human",
"Assay system=in vivo clinical pharmacokinetics",
"Source unit=fraction"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.14 | 0.2 | 0.06 | 0.316162 | {
"nontransfer": 0.10887957309388263,
"transfer": 0.8911204269061174
} | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | L6 | continuous | {
"calibration_sha256": "fdf546a0869cd22293dcf3f950c4fdfa6a575752a38cefe48f965baceb1ae47b",
"groups": {
"assay_concept": "L6",
"measurement_kind": "continuous",
"query_condition_group": "[\"fh\",\"hepatic_extraction_ratio\",\"fraction\",\"clinical study\",\"human\",\"L6\"]",
"query_condition_scope":... | 0.06 | 0.189776 | 0.89112 | 0.316162 | 0.89112 | 0.10888 | query_disjoint_ratio_conflict_gated.v25.1 | 1 | true | 0.09589 | -1 | -1 | -1 | fh | ["fh","hepatic_extraction_ratio","fraction","clinical study","human","L6"] | IDBPHNDTYPBSNI-UHFFFAOYSA-N | IUJDSEJGGMCXSG-UHFFFAOYSA-N | O=c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC1 | O=C1CC(=O)NC(=S)N1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.14",
"display_unit_text": "fraction",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.14,
"aggregate_max": 0.14,
"aggregate_q1": 0.14,
"aggregate_q... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.2",
"display_unit_text": "fraction",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.2,
"aggregate_max": 0.2,
"aggregate_q1": 0.2,
"aggregate_q3": ... | 63 | 52 | 20 | id | train_and_validation_exact_bucket.v24 | identity | {"assay_system":"clinical in vivo","confidence":0.96,"endpoint_name":"extraction_ratio","enzyme_or_pathway":null,"extra_details":null,"extraction_id":"ext_9","global_identifier":"SMILES:942154","measurement_text":"0.14","molecular_form":null,"paragraph_idx":49,"pmid":"12657846","qualifying_conditions":null,"smiles":"CC... | {"assay_system":"in vivo clinical pharmacokinetics","confidence":0.96,"endpoint_name":"extraction_ratio","enzyme_or_pathway":null,"extra_details":"Derived from systemic clearance divided by hepatic blood flow in pediatric and adult patients.","extraction_id":"ext_6","global_identifier":"SMILES:1019504","measurement_tex... | L6 | hepatic_clearance_metabolic_stability | sr_059c2bc04bce42b990eb6ebdceb4eec4 | sr_b5ad0991498f4a8e813ffa4357068795 | ["fh","hepatic_extraction_ratio","fraction","clinical study","human"] |
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Oral V25.1
Categorical-conflict-cleaned revision of degree-capped Oral V25. All indistinguishable opposite-category groups are excluded from assay-transfer records, never from the canonical evidence library. Continuous disagreements are reported, not excluded. Test-only conflicts do not determine non-test exclusions. Previous exclusions and the entire official validation/test connected-universe training holdout are retained.
Prompts omit molecule-name fields and use canonical measurement/unit only, without source fallback. Known ordinal outcomes are low/middle/high and binary outcomes are substrate/not substrate. Queries show the outcome-independent unit or categorical scale, not their measurement or outcome-bearing support. Source metadata is retained.
The quantile-group ordinal extension has been reverted. Continuous and ordinal targets use the original sigmoid with center 0.4 SD and temperature 0.1, with calibration refitted on cleaned records in the inherited fit scopes. Reviewed identity/log10 transforms are unchanged; plain percentages remain unlogged. Binary targets are refitted from final numeric training pairs within each level. Test measurements participate only in the inherited variance eligibility gate, not in target calibration. The gate is <=0.5; undefined ratios are rejected.
Surviving training edges retain their ordering; no training backfill is performed. The inherited binary 75/25 trimming is reapplied after exclusions. Record caps are 6 per role for L2/L3/L4/L6 and 24 for L5; parent caps remain 4096 per role/family. Surviving evaluation queries are preserved and refilled toward 500 per split/level, covering underrepresented buckets first with deterministic ordering and unused-parent priority. ID pools use up to 50 Morgan-ranked records; OOD pools contain 8-10 records. No exclusions or holdout constraints are relaxed to fill the panels.
See cleanup_summary.json, calibration.json, record_coverage.json, and manifest.json for realized counts and provenance. Earlier V25.1 quantile targets are superseded.
Level: L6
Pair rows: {'train': 53831, 'validation_ranking': 18114, 'test_ranking': 18066}
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