jiosephlee/intern-s1-mini-assay-transfer-record-level-v27-ames-general-best
Text Generation • 8B • Updated • 198
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>CCS(=O)(=O)O</SMILES>
- Canonical assay context: mouse bone marrow micronucleus assay
- Canonical measurement scale id: ames_mutagenicity_ordinal.v1
- Chemical entity type: defi... | (A) | train | 59059a800aa8748c41cf2cca2252588d9224005977f8c33137a77a566e2e8327 | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:ca33b10c70790343ebfca8ddbec6c86c85b936dc53a9c28ea7cd68cbfb187951 | ames:8e6d869f1fb80f2cc6a02751254d8b975ef77ba7ea1e7aea12f7057be0cdfa22 | ames:ca33b10c70790343ebfca8ddbec6c86c85b936dc53a9c28ea7cd68cbfb187951 | ames:8e6d869f1fb80f2cc6a02751254d8b975ef77ba7ea1e7aea12f7057be0cdfa22 | CMSMOCZEIVJLDB-UHFFFAOYSA-N | CCIVGXIOQKPBKL-UHFFFAOYSA-N | O=P1(N(CCCl)CCCl)NCCCO1 | CCS(=O)(=O)O | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mouse bone marrow micronucleus assay"] | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mouse bone marrow micronucleus assay"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=mouse bone marrow micronucleus assay",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=micronucleus",
"evidence_basis=positive_control_or_reference_use",
"experimental_context=in_vivo_nonhuman",
"metabolic_ac... | [
"canonical_assay_context=mouse bone marrow micronucleus assay",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=micronucleus",
"evidence_basis=review_or_regulatory_synthesis",
"experimental_context=in_vivo_nonhuman",
"metabolic_activ... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.931137 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mouse bone marrow micronucleus assay"] | L3 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L3",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"micronucleus\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\"mouse bone marr... | 0 | 0 | 0.982014 | 0.931137 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.057143 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mouse bone marrow micronucleus assay"] | CMSMOCZEIVJLDB-UHFFFAOYSA-N | CCIVGXIOQKPBKL-UHFFFAOYSA-N | O=[PH]1NCCCO1 | parent:CCIVGXIOQKPBKL-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | 290 | 266 | 126 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"mouse bone marrow micronucleus assay","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.8,"endpoint_name":"micronucleus","evidence_basis":"positive_control_or_reference_use","experimental_context":"in_vivo_nonhuman","extr... | {"canonical_assay_context":"mouse bone marrow micronucleus assay","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.9,"endpoint_name":"micronucleus","evidence_basis":"review_or_regulatory_synthesis","experimental_context":"in_vivo_nonhuman","extra_d... | L3 | gold_v1_optional_provenance | sr_8efecc59d70749a894278d8512fa1039 | sr_53b65115fe05447b89ec27922bde5891 | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mouse bone marrow micronucleus assay"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCCCC[C@H](N)C(=O)O</SMILES>
- Assay method and endpoint: 4-HNE (4-hydroxy-2-nonenal) content as lipid peroxidation marker
- Biological system: Grass carp (Ctenopharyngodon idel... | (B) | train | 7ccfbc372a66cf6be603e59f8cdb6cc82ff510fc5584b84e275f072336c0acf5 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:70158c036ab74f75aa7aab05d4fea83dd0ea3b43569b87cd81724104d24138ac | ames:5937f09537ecf0e353f8c8f97094d6408661ab6b8a1e493d0910b21a2cc29409 | ames:70158c036ab74f75aa7aab05d4fea83dd0ea3b43569b87cd81724104d24138ac | ames:5937f09537ecf0e353f8c8f97094d6408661ab6b8a1e493d0910b21a2cc29409 | JVJFIQYAHPMBBX-UHFFFAOYSA-N | KDXKERNSBIXSRK-YFKPBYRVSA-N | CCCCCC(O)C=CC=O | NCCCC[C@H](N)C(=O)O | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","4-HNE level"] | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","4-HNE level"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=Measurement of hepatic 4HNE (4-hydroxy-2-nonenal), a lipid peroxidation/oxidative-stress product, in liver tissue",
"biological_system=Rat (in vivo) liver tissue; whole-animal iron-overload model",
"canonical_assay_context=4-HNE level",
"canonical_measurement_scale_id=ames_mechanism... | [
"assay_method_and_endpoint=4-HNE (4-hydroxy-2-nonenal) content as lipid peroxidation marker",
"biological_system=Grass carp (Ctenopharyngodon idella) primary enterocytes, in vitro",
"canonical_assay_context=4-HNE level",
"canonical_measurement_scale_id=ames_mechanism_direction.v1",
"endpoint_name=oxidative_... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 2 | 1 | 1 | 0.970839 | {
"nontransfer": 0.9981677324472567,
"transfer": 0.0018322675527433058
} | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","4-HNE level"] | L5 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_mechanism\",\"oxidative_damage_assay\",\"signed_effect_direction\",\"ames_mechanism_direction.v1\",\"4-H... | 1 | 1.030037 | 0.001832 | 0.970839 | 0.001832 | 0.998168 | safety_general_calibrated.v27 | 0 | true | 0.189189 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","4-HNE level"] | JVJFIQYAHPMBBX-UHFFFAOYSA-N | KDXKERNSBIXSRK-YFKPBYRVSA-N | parent:JVJFIQYAHPMBBX-UHFFFAOYSA-N | parent:KDXKERNSBIXSRK-YFKPBYRVSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"agg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "no effect",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"agg... | 60 | 58 | 39 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"Measurement of hepatic 4HNE (4-hydroxy-2-nonenal), a lipid peroxidation/oxidative-stress product, in liver tissue","biological_system":"Rat (in vivo) liver tissue; whole-animal iron-overload model","canonical_assay_context":"4-HNE level","canonical_measurement_scale_id":"ames_mechanism_dir... | {"assay_method_and_endpoint":"4-HNE (4-hydroxy-2-nonenal) content as lipid peroxidation marker","biological_system":"Grass carp (Ctenopharyngodon idella) primary enterocytes, in vitro","canonical_assay_context":"4-HNE level","canonical_measurement_scale_id":"ames_mechanism_direction.v1","confidence":0.7,"cytotoxicity_s... | L5 | gold_v1_optional_provenance | sr_0e6c4baffcd34945aa58eb3002a21f7a | sr_1cf558e966f6472dbd09e56684c734fd | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","4-HNE level"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCSCCCl</SMILES>
- Biological system: in vivo tissue | lung and liver tissue
- Canonical assay context: 8-OHdG measurement
- Canonical measurement scale id: ames_damage_directio... | (B) | train | 3130a64caeb64dc40cd1055cfef4fa88f443f39ba4225ca16df6b4955c3401dc | -1 | null | -1 | null | null | null | ames | premutagenic_damage | degree_capped_parent_morgan_first.v27_general | ames:98fa0022e063db00832be6e0178e4b6239794357975c9646b10a07e420c54f50 | ames:0e833ba58aab56800a765c439b91339483d7a27ae41ffd037d8e19abd70c7bb6 | ames:98fa0022e063db00832be6e0178e4b6239794357975c9646b10a07e420c54f50 | ames:0e833ba58aab56800a765c439b91339483d7a27ae41ffd037d8e19abd70c7bb6 | JDLKFOPOAOFWQN-UHFFFAOYSA-N | GBNVXYXIRHSYEG-UHFFFAOYSA-N | C=CCS[S+]([O-])CC=C | CCSCCCl | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG measurement"] | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG measurement"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_version=8-OHdG level measurement",
"biological_system=in vivo | Mus musculus | liver",
"canonical_assay_context=8-OHdG measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"dose_or_concentration=5",
"dose_unit=mg/kg b.w./day",
"endpoint_class=oxidized_dna_base",
"endpoint_na... | [
"biological_system=in vivo tissue | lung and liver tissue",
"canonical_assay_context=8-OHdG measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"endpoint_class=oxidized_dna_base",
"endpoint_name=oxidized_base_measurement",
"endpoint_subtype=8-hydroxy-2'-deoxyguanosine (8OH-dG)",
"mo... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 1 | 2 | 1 | 0.858221 | {
"nontransfer": 0.9995251375725716,
"transfer": 0.00047486242742846864
} | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG measurement"] | L4 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L4",
"measurement_kind": "ordinal",
"query_condition_group": "[\"premutagenic_damage\",\"oxidized_base_measurement\",\"signed_effect_direction\",\"ames_damage_direction.v1\",\"8-OHdG... | 1 | 1.165201 | 0.000475 | 0.858221 | 0.000475 | 0.999525 | safety_general_calibrated.v27 | 0 | true | 0.1 | -1 | -1 | -1 | indirect_record | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG measurement"] | JDLKFOPOAOFWQN-UHFFFAOYSA-N | GBNVXYXIRHSYEG-UHFFFAOYSA-N | parent:JDLKFOPOAOFWQN-UHFFFAOYSA-N | parent:GBNVXYXIRHSYEG-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "no change",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | 3,446 | 3,313 | 617 | id | nongold_train_reference.v27_general | identity | {"assay_version":"8-OHdG level measurement","biological_system":"in vivo | Mus musculus | liver","canonical_assay_context":"8-OHdG measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.8,"dose_or_concentration":"5","dose_unit":"mg/kg b.w./day","endpoint_class":"oxidized_dna_base","endp... | {"assay_version":null,"biological_system":"in vivo tissue | lung and liver tissue","canonical_assay_context":"8-OHdG measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.6,"dose_or_concentration":null,"dose_unit":null,"endpoint_class":"oxidized_dna_base","endpoint_name":"oxidized_base... | L4 | gold_v1_optional_provenance | sr_d810656c870e47d4aadf7dfee17be731 | sr_729241862f84480a97acf53cc1f0ac28 | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG measurement"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=C(O)c1cc([N+](=O)[O-])ccc1NF</SMILES>
- Canonical assay context: bacterial reverse mutation
- Canonical measurement scale id: ames_mutagenicity_ordinal.v1
- Chemical entity ty... | (B) | train | 2d1b44cd7ad56b2943df7741fd076c5ed4d199ecb302a838f419798fc66616a9 | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:7afc5c8559b5e798da3449c824c5d92591240430b84b42c1ca7cd4d431071b71 | ames:f687ccfe3c8c6630c5459f1df8cf7dbf15331df1977cf2b4eb5c7cd9c773c541 | ames:7afc5c8559b5e798da3449c824c5d92591240430b84b42c1ca7cd4d431071b71 | ames:f687ccfe3c8c6630c5459f1df8cf7dbf15331df1977cf2b4eb5c7cd9c773c541 | LUKBXSAWLPMMSZ-UHFFFAOYSA-N | QTEXMIGCEWQFRY-UHFFFAOYSA-N | Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 | O=C(O)c1cc([N+](=O)[O-])ccc1NF | ["mutagenicity_outcomes","bacterial_reverse_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","bacterial reverse mutation"] | ["mutagenicity_outcomes","bacterial_reverse_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","bacterial reverse mutation"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=bacterial reverse mutation",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=bacterial_reverse_mutation",
"evidence_basis=cited_experiment",
"experimental_context=in_vitro",
"metabolic_activation=not_reported... | [
"canonical_assay_context=bacterial reverse mutation",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=bacterial_reverse_mutation",
"evidence_basis=positive_control_or_reference_use",
"experimental_context=in_vitro",
"metabolic_activa... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 0 | 2 | 2 | 0.95325 | {
"nontransfer": 0.9999999578001925,
"transfer": 4.219980751710444e-8
} | ["mutagenicity_outcomes","bacterial_reverse_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","bacterial reverse mutation"] | L2 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L2",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"bacterial_reverse_mutation\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\"b... | 2 | 2.098085 | 0 | 0.95325 | 0 | 1 | safety_general_calibrated.v27 | 0 | true | 0.113636 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","bacterial_reverse_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","bacterial reverse mutation"] | LUKBXSAWLPMMSZ-UHFFFAOYSA-N | QTEXMIGCEWQFRY-UHFFFAOYSA-N | C(=Cc1ccccc1)c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "negative",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | 5,458 | 4,704 | 2,007 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"bacterial reverse mutation","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.85,"endpoint_name":"bacterial_reverse_mutation","evidence_basis":"cited_experiment","experimental_context":"in_vitro","extra_details":"Negative... | {"canonical_assay_context":"bacterial reverse mutation","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.7,"endpoint_name":"bacterial_reverse_mutation","evidence_basis":"positive_control_or_reference_use","experimental_context":"in_vitro","extra_de... | L2 | gold_v1_optional_provenance | sr_2f28b5c0de614c2ea396cbc742c00e14 | sr_0389ff69f1f449b0a764d62398d0eb5f | ["mutagenicity_outcomes","bacterial_reverse_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","bacterial reverse mutation"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12</SMILES>
- Assay method and endpoint: p-Nitrophenol metabolism (CYP2E1-mediated) and immunoreactive CYP2E1 protein levels in mouse liver
- Biol... | (B) | train | 38e929cd167a042207f2c0479dcdaa7274efe3c9add739f68d8182c6c0e1cd94 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:abf48ba67e9db35d3863a8b1b295628f1487f51f34940cf3dad699ce26506147 | ames:3061f3db0a97f2abf5fcd7087ca412ad1e11969d1fd739a2d7a19c7b486a5681 | ames:abf48ba67e9db35d3863a8b1b295628f1487f51f34940cf3dad699ce26506147 | ames:3061f3db0a97f2abf5fcd7087ca412ad1e11969d1fd739a2d7a19c7b486a5681 | RBTBFTRPCNLSDE-UHFFFAOYSA-N | OUGIDAPQYNCXRA-UHFFFAOYSA-N | CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 | O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 catalytic activity and expression"] | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 catalytic activity and expression"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=CYP2E1 catalytic activity, protein level (western blot), and mRNA expression measured in PMN preparations",
"biological_system=Rat (Rattus norvegicus) polymorphonuclear neutrophils (PMNs) from MB- and/or PQ-exposed animals",
"canonical_assay_context=CYP2E1 catalytic activity and expre... | [
"assay_method_and_endpoint=p-Nitrophenol metabolism (CYP2E1-mediated) and immunoreactive CYP2E1 protein levels in mouse liver",
"biological_system=Mouse (Mus musculus) treated in vivo; liver CYP2E1 activity and protein measured",
"canonical_assay_context=CYP2E1 catalytic activity and expression",
"canonical_m... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 2 | 1 | 1 | 0.93069 | {
"nontransfer": 0.9988243035013692,
"transfer": 0.0011756964986307883
} | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 catalytic activity and expression"] | L5 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_mechanism\",\"metabolic_enzyme_activity_or_inactivation\",\"signed_effect_direction\",\"ames_mechanism_d... | 1 | 1.074472 | 0.001176 | 0.93069 | 0.001176 | 0.998824 | safety_general_calibrated.v27 | 0 | true | 0.1 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 catalytic activity and expression"] | RBTBFTRPCNLSDE-UHFFFAOYSA-N | OUGIDAPQYNCXRA-UHFFFAOYSA-N | c1ccc2[s+]c3ccccc3nc2c1 | O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"agg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "no effect",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"agg... | 47 | 46 | 30 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"CYP2E1 catalytic activity, protein level (western blot), and mRNA expression measured in PMN preparations","biological_system":"Rat (Rattus norvegicus) polymorphonuclear neutrophils (PMNs) from MB- and/or PQ-exposed animals","canonical_assay_context":"CYP2E1 catalytic activity and expressi... | {"assay_method_and_endpoint":"p-Nitrophenol metabolism (CYP2E1-mediated) and immunoreactive CYP2E1 protein levels in mouse liver","biological_system":"Mouse (Mus musculus) treated in vivo; liver CYP2E1 activity and protein measured","canonical_assay_context":"CYP2E1 catalytic activity and expression","canonical_measure... | L5 | gold_v1_optional_provenance | sr_d30b844c60ca4d5db377cd5700e67bed | sr_ce938510a030453ba972a0248c3003d1 | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 catalytic activity and expression"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>S=P(N1CC1)(N1CC1)N1CC1</SMILES>
- Biological test system: Mus musculus; mouse; male
- Canonical assay context: dominant lethal test (in vivo)
- Canonical measurement scale id: a... | (B) | train | e32db2fcc8433bc1f2c538729cfd59285cfbee3658455eb8daceb80c8c46acea | -1 | null | -1 | null | null | null | ames | fixed_mutation | degree_capped_parent_morgan_first.v27_general | ames:d9de72a3bed2472e4ea352cd4c9593a488791cf83f758f0462c76310b066b603 | ames:75833908ea766465d04e4b5c6fb211e28724aeb8fff285d9092be6d6e5dad32b | ames:d9de72a3bed2472e4ea352cd4c9593a488791cf83f758f0462c76310b066b603 | ames:75833908ea766465d04e4b5c6fb211e28724aeb8fff285d9092be6d6e5dad32b | IAYPIBMASNFSPL-UHFFFAOYSA-N | FOCVUCIESVLUNU-UHFFFAOYSA-N | C1CO1 | S=P(N1CC1)(N1CC1)N1CC1 | ["fixed_mutation","dominant_lethal_test","ordinal_outcome_class","ames_fixed_mutation_ordinal.v1","dominant lethal test (in vivo)"] | ["fixed_mutation","dominant_lethal_test","ordinal_outcome_class","ames_fixed_mutation_ordinal.v1","dominant lethal test (in vivo)"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"biological_test_system=Mus musculus; mouse; male; germ cells",
"canonical_assay_context=dominant lethal test (in vivo)",
"canonical_measurement_scale_id=ames_fixed_mutation_ordinal.v1",
"dose_or_concentration=500 ppm × 4 (16,000 ppm·h; four 8-hour exposures separated by 16 hours)",
"dose_unit=ppm·h",
"en... | [
"biological_test_system=Mus musculus; mouse; male",
"canonical_assay_context=dominant lethal test (in vivo)",
"canonical_measurement_scale_id=ames_fixed_mutation_ordinal.v1",
"dose_or_concentration=48 x 0.01 (total 0.48)",
"dose_unit=mg/kg",
"endpoint_class=heritable_lethal_or_mutation_proxy",
"endpoint... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 2 | 0 | 2 | 0.984573 | {
"nontransfer": 0.9999999177392515,
"transfer": 8.22607485899346e-8
} | ["fixed_mutation","dominant_lethal_test","ordinal_outcome_class","ames_fixed_mutation_ordinal.v1","dominant lethal test (in vivo)"] | L3 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L3",
"measurement_kind": "ordinal",
"query_condition_group": "[\"fixed_mutation\",\"dominant_lethal_test\",\"ordinal_outcome_class\",\"ames_fixed_mutation_ordinal.v1\",\"dominant let... | 2 | 2.031337 | 0 | 0.984573 | 0 | 1 | safety_general_calibrated.v27 | 0 | true | 0.066667 | -1 | -1 | -1 | indirect_record | ["fixed_mutation","dominant_lethal_test","ordinal_outcome_class","ames_fixed_mutation_ordinal.v1","dominant lethal test (in vivo)"] | IAYPIBMASNFSPL-UHFFFAOYSA-N | FOCVUCIESVLUNU-UHFFFAOYSA-N | C1CO1 | S=P(N1CC1)(N1CC1)N1CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "fixed-mutation outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1... | {
"aggregation_method": "individual_record",
"display_measurement_text": "negative",
"display_unit_text": "fixed-mutation outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1... | 1,489 | 1,451 | 377 | id | nongold_train_reference.v27_general | identity | {"biological_test_system":"Mus musculus; mouse; male; germ cells","canonical_assay_context":"dominant lethal test (in vivo)","canonical_measurement_scale_id":"ames_fixed_mutation_ordinal.v1","confidence":0.9,"dose_or_concentration":"500 ppm \u00d7 4 (16,000 ppm\u00b7h; four 8-hour exposures separated by 16 hours)","dos... | {"biological_test_system":"Mus musculus; mouse; male","canonical_assay_context":"dominant lethal test (in vivo)","canonical_measurement_scale_id":"ames_fixed_mutation_ordinal.v1","confidence":0.9,"dose_or_concentration":"48 x 0.01 (total 0.48)","dose_unit":"mg/kg","endpoint_class":"heritable_lethal_or_mutation_proxy","... | L3 | gold_v1_optional_provenance | sr_21e7842de7a54735b12a03cbe4de5788 | sr_3ca37727bfa5407aa461b367b85dc506 | ["fixed_mutation","dominant_lethal_test","ordinal_outcome_class","ames_fixed_mutation_ordinal.v1","dominant lethal test (in vivo)"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC1=NC(=O)C2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1</SMILES>
- Biological system: in vitro cells | Homo sapiens | cybrids derived from skin fibroblasts of a CPEO patien... | (A) | train | 7a1d7059c9294071b8c8b0f69f62ee791b95311459a82a0426090ce967153604 | -1 | null | -1 | null | null | null | ames | premutagenic_damage | degree_capped_parent_morgan_first.v27_general | ames:727766f4233e99ed257247fcfed098b6ca83c93b1f5b801eae16375a82eb6476 | ames:330c3f01eb00fbff3b077e358a17762b66f628f760004e690dc5e791520de26a | ames:727766f4233e99ed257247fcfed098b6ca83c93b1f5b801eae16375a82eb6476 | ames:330c3f01eb00fbff3b077e358a17762b66f628f760004e690dc5e791520de26a | UBKVUFQGVWHZIR-UHFFFAOYSA-N | MYDFOUUSSBDTNG-UMMCILCDSA-N | Nc1nc2c(c(=O)[nH]1)=NC(=O)N=2 | NC1=NC(=O)C2=NC(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxoguanine measurement"] | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxoguanine measurement"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"biological_system=in vitro cells | Homo sapiens | HeLa",
"canonical_assay_context=8-oxoguanine measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"endpoint_class=oxidized_dna_base",
"endpoint_name=oxidized_base_measurement",
"endpoint_subtype=8-oxoguanine (8-oxoG)",
"molecule_role... | [
"biological_system=in vitro cells | Homo sapiens | cybrids derived from skin fibroblasts of a CPEO patient, carrying varying proportions of normal vs 5 kb-deleted mtDNA",
"canonical_assay_context=8-oxoguanine measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"endpoint_class=oxidized_dna... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.777909 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxoguanine measurement"] | L4 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L4",
"measurement_kind": "ordinal",
"query_condition_group": "[\"premutagenic_damage\",\"oxidized_base_measurement\",\"signed_effect_direction\",\"ames_damage_direction.v1\",\"8-oxog... | 0 | 0 | 0.982014 | 0.777909 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.122807 | -1 | -1 | -1 | indirect_record | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxoguanine measurement"] | UBKVUFQGVWHZIR-UHFFFAOYSA-N | MYDFOUUSSBDTNG-UMMCILCDSA-N | O=C1N=c2nc[nH]c(=O)c2=N1 | O=C1N=CN=C2C1=NC(=O)N2C1CCCO1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | 1,079 | 1,049 | 212 | id | nongold_train_reference.v27_general | identity | {"assay_version":null,"biological_system":"in vitro cells | Homo sapiens | HeLa","canonical_assay_context":"8-oxoguanine measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.7,"dose_or_concentration":null,"dose_unit":null,"endpoint_class":"oxidized_dna_base","endpoint_name":"oxidized_... | {"assay_version":null,"biological_system":"in vitro cells | Homo sapiens | cybrids derived from skin fibroblasts of a CPEO patient, carrying varying proportions of normal vs 5 kb-deleted mtDNA","canonical_assay_context":"8-oxoguanine measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":... | L4 | gold_v1_optional_provenance | sr_f10d7b6c98194359a28fa409567a5695 | sr_b3a8585968bc47cdb88389a856e1b591 | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxoguanine measurement"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(O)CCC(=O)c1ccoc1</SMILES>
- Assay method and endpoint: Covalent modification of P450 3A4 protein by reactive metabolites of radiolabeled 4-ipomeanol (covalent protein binding... | (A) | train | e99162f90047f554d868bbbf1d1b82f63647ba495e69d79cf9f7bf93e9b8e161 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:75c9f5d169725d7d4e978985e9c03987eb38e9f8ec96ce18a3d3899707ddaed3 | ames:aa040df06aff7615f44b7ddde6ca9d45c777a5a031985b12bd353171dafa4551 | ames:75c9f5d169725d7d4e978985e9c03987eb38e9f8ec96ce18a3d3899707ddaed3 | ames:aa040df06aff7615f44b7ddde6ca9d45c777a5a031985b12bd353171dafa4551 | UBUFVRJUGFJQSI-PPJSLLJVSA-N | RJYQLMILDVERHH-UHFFFAOYSA-N | CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | CC(O)CCC(=O)c1ccoc1 | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent protein adduct formation"] | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent protein adduct formation"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=LC-MS deconvolution of intact P450 3A4 from a complex microsomal background; detection of the covalent protein adduct (protein + L-754,394 + 2O)",
"biological_system=Supersomes (microsomes from a cell line overexpressing human P450 3A4, containing many other proteins); 40 pm P450 3A4 in... | [
"assay_method_and_endpoint=Covalent modification of P450 3A4 protein by reactive metabolites of radiolabeled 4-ipomeanol (covalent protein binding)",
"biological_system=Expressed human cytochrome P450 3A4 (P450 3A4 modified; P450 reductase not modified)",
"canonical_assay_context=covalent protein adduct formati... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.019006993419979912,
"transfer": 0.9809930065800201
} | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent protein adduct formation"] | L5 | binary | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"mutagenicity_mechanism\",\"covalent_binding_or_adduct\",\"binary_outcome_class\",\"ames_mechanism_detection.v1\",\"cov... | 0 | null | 0.980993 | null | 0.980993 | 0.019007 | safety_general_calibrated.v27 | 1 | true | 0.127451 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent protein adduct formation"] | UBUFVRJUGFJQSI-PPJSLLJVSA-N | RJYQLMILDVERHH-UHFFFAOYSA-N | O=C(NC1CCc2ccccc21)C(CCCN1CCN(Cc2cnc3occc3c2)CC1)Cc1ccccc1 | c1ccoc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "detected",
"display_unit_text": "mechanistic endpoint detection status",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "detected",
"display_unit_text": "mechanistic endpoint detection status",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
... | 233 | 226 | 121 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"LC-MS deconvolution of intact P450 3A4 from a complex microsomal background; detection of the covalent protein adduct (protein + L-754,394 + 2O)","biological_system":"Supersomes (microsomes from a cell line overexpressing human P450 3A4, containing many other proteins); 40 pm P450 3A4 inje... | {"assay_method_and_endpoint":"Covalent modification of P450 3A4 protein by reactive metabolites of radiolabeled 4-ipomeanol (covalent protein binding)","biological_system":"Expressed human cytochrome P450 3A4 (P450 3A4 modified; P450 reductase not modified)","canonical_assay_context":"covalent protein adduct formation"... | L5 | gold_v1_optional_provenance | sr_4baa648e66664a55a09115b4f82abd38 | sr_608633c4b6bb494d893d8f9be07e45d7 | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent protein adduct formation"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(COc1ccccc1)N(CCCl)Cc1ccccc1</SMILES>
- Canonical assay context: L5178Y mouse lymphoma TK locus gene mutation assay
- Canonical measurement scale id: ames_mutagenicity_ordinal... | (A) | train | 69fc5e7a16ce77d7b95ee1c76ee83c5f8234755c41a3fae45d1bcaf2e93e8309 | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:57836e602807b38617c5cef68ce74d7bd1915d4802a06321e244c8d69f2d0d28 | ames:78c6c1d5d1cb6c8b68ca91e7677a1d9aa5507134f5639d27f16007ac2fa8394f | ames:57836e602807b38617c5cef68ce74d7bd1915d4802a06321e244c8d69f2d0d28 | ames:78c6c1d5d1cb6c8b68ca91e7677a1d9aa5507134f5639d27f16007ac2fa8394f | KCXVZYZYPLLWCC-UHFFFAOYSA-N | QZVCTJOXCFMACW-UHFFFAOYSA-N | O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O | CC(COc1ccccc1)N(CCCl)Cc1ccccc1 | ["mutagenicity_outcomes","mammalian_cell_gene_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","L5178Y mouse lymphoma TK locus gene mutation assay"] | ["mutagenicity_outcomes","mammalian_cell_gene_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","L5178Y mouse lymphoma TK locus gene mutation assay"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=L5178Y mouse lymphoma TK locus gene mutation assay",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=mammalian_cell_gene_mutation",
"evidence_basis=cited_experiment",
"experimental_context=in_vitro",
"metabol... | [
"canonical_assay_context=L5178Y mouse lymphoma TK locus gene mutation assay",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=mammalian_cell_gene_mutation",
"evidence_basis=cited_experiment",
"experimental_context=in_vitro",
"metabol... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.812012 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["mutagenicity_outcomes","mammalian_cell_gene_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","L5178Y mouse lymphoma TK locus gene mutation assay"] | L3 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L3",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"mammalian_cell_gene_mutation\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\... | 0 | 0 | 0.982014 | 0.812012 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.090909 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","mammalian_cell_gene_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","L5178Y mouse lymphoma TK locus gene mutation assay"] | KCXVZYZYPLLWCC-UHFFFAOYSA-N | QZVCTJOXCFMACW-UHFFFAOYSA-N | parent:KCXVZYZYPLLWCC-UHFFFAOYSA-N | c1ccc(CNCCOc2ccccc2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | 1,221 | 1,112 | 429 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"L5178Y mouse lymphoma TK locus gene mutation assay","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.6,"endpoint_name":"mammalian_cell_gene_mutation","evidence_basis":"cited_experiment","experimental_context":"in_vitro",... | {"canonical_assay_context":"L5178Y mouse lymphoma TK locus gene mutation assay","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.75,"endpoint_name":"mammalian_cell_gene_mutation","evidence_basis":"cited_experiment","experimental_context":"in_vitro"... | L3 | gold_v1_optional_provenance | sr_1f6bd9545b1e421cb92f64a3a580ca50 | sr_24fe7ce86bd74a0d9df7da01ad431b40 | ["mutagenicity_outcomes","mammalian_cell_gene_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","L5178Y mouse lymphoma TK locus gene mutation assay"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN1CCCC1c1cccnc1</SMILES>
- Assay version: immunofluorescence with anti-8-OHdG primary antibody (confocal microscopy, DAPI nuclear stain)
- Biological system: in vivo | Mus musc... | (A) | train | 2715b9c529c627f2bbc0ac698d442b522c2f8502e204a383f85e0456c16b890e | -1 | null | -1 | null | null | null | ames | premutagenic_damage | degree_capped_parent_morgan_first.v27_general | ames:a9f52e245759a006d6e7f3064f1b8a5b9212c83adac4a84f2313d075bb3a16be | ames:e101a59735f922dcbf33168c7d4e116fccc6438302ffa624bc41991f9d2ca5b4 | ames:a9f52e245759a006d6e7f3064f1b8a5b9212c83adac4a84f2313d075bb3a16be | ames:e101a59735f922dcbf33168c7d4e116fccc6438302ffa624bc41991f9d2ca5b4 | HCAJQHYUCKICQH-VPENINKCSA-N | SNICXCGAKADSCV-UHFFFAOYSA-N | Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 | CN1CCCC1c1cccnc1 | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG immunofluorescence"] | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG immunofluorescence"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_version=immunofluorescence detection of 8-OH-dG (8-OHdG) in CPCs",
"biological_system=in vitro cells | cardiac progenitor cells (CPCs)",
"canonical_assay_context=8-OHdG immunofluorescence",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"endpoint_class=oxidized_dna_base",
"endpoint_name... | [
"assay_version=immunofluorescence with anti-8-OHdG primary antibody (confocal microscopy, DAPI nuclear stain)",
"biological_system=in vivo | Mus musculus | lung sections",
"canonical_assay_context=8-OHdG immunofluorescence",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"dose_or_concentration=2... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.913179 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG immunofluorescence"] | L4 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L4",
"measurement_kind": "ordinal",
"query_condition_group": "[\"premutagenic_damage\",\"oxidized_base_measurement\",\"signed_effect_direction\",\"ames_damage_direction.v1\",\"8-OHdG... | 0 | 0 | 0.982014 | 0.913179 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.072464 | -1 | -1 | -1 | indirect_record | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG immunofluorescence"] | HCAJQHYUCKICQH-VPENINKCSA-N | SNICXCGAKADSCV-UHFFFAOYSA-N | O=c1[nH]cnc2c1ncn2C1CCCO1 | c1cncc(C2CCCN2)c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | 291 | 275 | 83 | id | nongold_train_reference.v27_general | identity | {"assay_version":"immunofluorescence detection of 8-OH-dG (8-OHdG) in CPCs","biological_system":"in vitro cells | cardiac progenitor cells (CPCs)","canonical_assay_context":"8-OHdG immunofluorescence","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.7,"dose_or_concentration":null,"dose_unit":n... | {"assay_version":"immunofluorescence with anti-8-OHdG primary antibody (confocal microscopy, DAPI nuclear stain)","biological_system":"in vivo | Mus musculus | lung sections","canonical_assay_context":"8-OHdG immunofluorescence","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.9,"dose_or_conce... | L4 | gold_v1_optional_provenance | sr_0d8fb2a69aa448498695cd59e0dd10b4 | sr_d166a506965840dbb9cb796c56b3c07c | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-OHdG immunofluorescence"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O</SMILES>
- Biological system: in vitro cells | Homo sapiens | LNCaP
- Canonical assay context: 8-oxo-dG (8-OHdG) mea... | (A) | train | 391ed96cd27505ee6b5b5a30f816f59c18485f998b2c5cf099fc5d8e51238e5f | -1 | null | -1 | null | null | null | ames | premutagenic_damage | degree_capped_parent_morgan_first.v27_general | ames:c52935b539570ff9cc6d0e3164c8481394a149cba4a4a164bba5465cd246a12f | ames:7550c30226701a96919a40af08f112b5ac33788171bcf0c122e33c60171afcff | ames:c52935b539570ff9cc6d0e3164c8481394a149cba4a4a164bba5465cd246a12f | ames:7550c30226701a96919a40af08f112b5ac33788171bcf0c122e33c60171afcff | HCAJQHYUCKICQH-VPENINKCSA-N | NVKAWKQGWWIWPM-QHDNXLQLSA-N | Nc1nc2c(nc(O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 | C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxo-dG (8-OHdG) measurement"] | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxo-dG (8-OHdG) measurement"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"biological_system=human biomonitoring | Homo sapiens | placenta tissue (normal MCT and sIUGR monochorionic twin pregnancies)",
"canonical_assay_context=8-oxo-dG (8-OHdG) measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"endpoint_class=oxidized_dna_base",
"endpoint_name=oxidized_base... | [
"biological_system=in vitro cells | Homo sapiens | LNCaP",
"canonical_assay_context=8-oxo-dG (8-OHdG) measurement",
"canonical_measurement_scale_id=ames_damage_direction.v1",
"dose_or_concentration=100",
"dose_unit=nM",
"endpoint_class=oxidized_dna_base",
"endpoint_name=oxidized_base_measurement",
"en... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.860244 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxo-dG (8-OHdG) measurement"] | L4 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L4",
"measurement_kind": "ordinal",
"query_condition_group": "[\"premutagenic_damage\",\"oxidized_base_measurement\",\"signed_effect_direction\",\"ames_damage_direction.v1\",\"8-oxo-... | 0 | 0 | 0.982014 | 0.860244 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.09589 | -1 | -1 | -1 | indirect_record | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxo-dG (8-OHdG) measurement"] | HCAJQHYUCKICQH-VPENINKCSA-N | NVKAWKQGWWIWPM-QHDNXLQLSA-N | O=c1[nH]cnc2c1ncn2C1CCCO1 | O=C1CCC2C(CCC3C4CCCC4CCC23)C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "premutagenic damage or response direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max"... | 5,125 | 4,919 | 796 | id | nongold_train_reference.v27_general | identity | {"assay_version":null,"biological_system":"human biomonitoring | Homo sapiens | placenta tissue (normal MCT and sIUGR monochorionic twin pregnancies)","canonical_assay_context":"8-oxo-dG (8-OHdG) measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.7,"dose_or_concentration":null,"dose... | {"assay_version":null,"biological_system":"in vitro cells | Homo sapiens | LNCaP","canonical_assay_context":"8-oxo-dG (8-OHdG) measurement","canonical_measurement_scale_id":"ames_damage_direction.v1","confidence":0.8,"dose_or_concentration":"100","dose_unit":"nM","endpoint_class":"oxidized_dna_base","endpoint_name":"ox... | L4 | gold_v1_optional_provenance | sr_64eacaa63ca544c594ab5466940b4be3 | sr_58453e881f774267845f8671de651a61 | ["premutagenic_damage","oxidized_base_measurement","signed_effect_direction","ames_damage_direction.v1","8-oxo-dG (8-OHdG) measurement"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)(C)OO</SMILES>
- Canonical assay context: mutation assay: Neurospora crassa
- Canonical measurement scale id: ames_mutagenicity_ordinal.v1
- Chemical entity type: defined_c... | (B) | train | cbc31b7af89d51fd7e470aaae5be35c4eac70571ac3cfbbf25dec17c0d0f098c | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:3a783ff7a769ddbe52040447361688174bf00cec59f874f3b66a933f7ed34e5e | ames:44f26022e38b02618ba2f52f30eabe5a81a948e118202da0bd5c8508c1dc1280 | ames:3a783ff7a769ddbe52040447361688174bf00cec59f874f3b66a933f7ed34e5e | ames:44f26022e38b02618ba2f52f30eabe5a81a948e118202da0bd5c8508c1dc1280 | JOYRKODLDBILNP-UHFFFAOYSA-N | CIHOLLKRGTVIJN-UHFFFAOYSA-N | CCOC(N)=O | CC(C)(C)OO | ["mutagenicity_outcomes","other_microorganism_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mutation assay: Neurospora crassa"] | ["mutagenicity_outcomes","other_microorganism_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mutation assay: Neurospora crassa"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=mutation assay: Neurospora crassa",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=other_microorganism_mutation",
"evidence_basis=cited_experiment",
"experimental_context=in_vitro",
"metabolic_activation=not... | [
"canonical_assay_context=mutation assay: Neurospora crassa",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=other_microorganism_mutation",
"evidence_basis=cited_experiment",
"experimental_context=in_vitro",
"metabolic_activation=not... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 0 | 2 | 2 | 0.830046 | {
"nontransfer": 0.9999999981257574,
"transfer": 1.8742425990141094e-9
} | ["mutagenicity_outcomes","other_microorganism_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mutation assay: Neurospora crassa"] | L3 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L3",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"other_microorganism_mutation\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\... | 2 | 2.409506 | 0 | 0.830046 | 0 | 1 | safety_general_calibrated.v27 | 0 | true | 0.142857 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","other_microorganism_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mutation assay: Neurospora crassa"] | JOYRKODLDBILNP-UHFFFAOYSA-N | CIHOLLKRGTVIJN-UHFFFAOYSA-N | parent:JOYRKODLDBILNP-UHFFFAOYSA-N | parent:CIHOLLKRGTVIJN-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "negative",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | 245 | 221 | 84 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"mutation assay: Neurospora crassa","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.7,"endpoint_name":"other_microorganism_mutation","evidence_basis":"cited_experiment","experimental_context":"in_vitro","extra_details":"... | {"canonical_assay_context":"mutation assay: Neurospora crassa","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.8,"endpoint_name":"other_microorganism_mutation","evidence_basis":"cited_experiment","experimental_context":"in_vitro","extra_details":"... | L3 | gold_v1_optional_provenance | sr_899b801c85ff4db39762b96662bb5a66 | sr_5ea2001690be4fb8810f585306945cb2 | ["mutagenicity_outcomes","other_microorganism_mutation","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","mutation assay: Neurospora crassa"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>c1cc2ccc3c4ccc5cc4c(c1)c2c53</SMILES>
- Canonical assay context: __unknown__
- Canonical measurement scale id: ames_mutagenicity_ordinal.v1
- Chemical entity type: defined_chemi... | (A) | train | 4c539f5f7adef4c899774c21291e4da5c36f542e51119890f885f94a8a9ee365 | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:e00e020b07f1ce8de99d7d9fbfd0b168c1fc09d441a3f8efcfbd5c5dde796574 | ames:093f2d48bdc0aa0ee7c4ae857dd3a02e0a70ca68dc5fb44a89868c631ecb6f1f | ames:e00e020b07f1ce8de99d7d9fbfd0b168c1fc09d441a3f8efcfbd5c5dde796574 | ames:093f2d48bdc0aa0ee7c4ae857dd3a02e0a70ca68dc5fb44a89868c631ecb6f1f | QSNSCYSYFYORTR-UHFFFAOYSA-N | AXFBAIOSECPASO-UHFFFAOYSA-N | Nc1ccc(Cl)cc1 | c1cc2ccc3c4ccc5cc4c(c1)c2c53 | ["mutagenicity_outcomes","unspecified_mutagenicity","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","__unknown__"] | ["mutagenicity_outcomes","unspecified_mutagenicity","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","__unknown__"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=__unknown__",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=unspecified_mutagenicity",
"evidence_basis=explicit_mutagen_statement",
"experimental_context=not_reported",
"metabolic_activation=not_applicable"... | [
"canonical_assay_context=__unknown__",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=unspecified_mutagenicity",
"evidence_basis=explicit_mutagen_statement",
"experimental_context=not_reported",
"metabolic_activation=not_applicable"... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | near | 2 | 2 | 0 | 0.423811 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | ["mutagenicity_outcomes","unspecified_mutagenicity","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","__unknown__"] | L2 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L2",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"unspecified_mutagenicity\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\"__u... | 0 | 0 | 0.982014 | 0.423811 | 0.982014 | 0.017986 | safety_general_calibrated.v27 | 1 | true | 0.1 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","unspecified_mutagenicity","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","__unknown__"] | QSNSCYSYFYORTR-UHFFFAOYSA-N | AXFBAIOSECPASO-UHFFFAOYSA-N | c1ccccc1 | c1cc2ccc3c4ccc5cc4c(c1)c2c53 | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | 11,536 | 10,255 | 2,532 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"__unknown__","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.8,"endpoint_name":"unspecified_mutagenicity","evidence_basis":"explicit_mutagen_statement","experimental_context":"not_reported","extra_details":"Presented as... | {"canonical_assay_context":"__unknown__","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.5,"endpoint_name":"unspecified_mutagenicity","evidence_basis":"explicit_mutagen_statement","experimental_context":"not_reported","extra_details":"Polycyclic a... | L2 | gold_v1_optional_provenance | sr_a592d936932146e59cdcf8c56449a6aa | sr_a68a9ccba1d54378a0c50ad5dbc1d31b | ["mutagenicity_outcomes","unspecified_mutagenicity","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCC[CH2][Sn]([CH2]CCC)[CH2]CCC</SMILES>
- Assay method and endpoint: LPO (lipid peroxidation) measurement as a lipid-oxidation endpoint
- Biological system: In vivo, Rhamdia que... | (B) | train | 92b642b2d535d41a7068f438d837271cfd8dd0971290bb29027deb15855ed5c7 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:87b397a7c97fd855f5d22ddf9cbec345478ac858f2c31d06c57df020ebbc6cfb | ames:83cbaca4fa763e192cd976a5476389397b4a4bc56d64ea71c839268127ba7924 | ames:87b397a7c97fd855f5d22ddf9cbec345478ac858f2c31d06c57df020ebbc6cfb | ames:83cbaca4fa763e192cd976a5476389397b4a4bc56d64ea71c839268127ba7924 | LFQSCWFLJHTTHZ-UHFFFAOYSA-N | PIILXFBHQILWPS-UHFFFAOYSA-N | CCO | CCC[CH2][Sn]([CH2]CCC)[CH2]CCC | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","lipid peroxidation"] | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","lipid peroxidation"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=Lipid peroxidation levels measured in rat liver expressed as pmol/mg protein",
"biological_system=Rattus norvegicus rat liver (in vivo study; experiment 2)",
"canonical_assay_context=lipid peroxidation",
"canonical_measurement_scale_id=ames_mechanism_direction.v1",
"endpoint_name=... | [
"assay_method_and_endpoint=LPO (lipid peroxidation) measurement as a lipid-oxidation endpoint",
"biological_system=In vivo, Rhamdia quelen fish exposed by intraperitoneal injection (whole-animal oxidative damage)",
"canonical_assay_context=lipid peroxidation",
"canonical_measurement_scale_id=ames_mechanism_di... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 1 | 0 | 1 | 0.971965 | {
"nontransfer": 0.9981457898654263,
"transfer": 0.0018542101345735982
} | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","lipid peroxidation"] | L5 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_mechanism\",\"oxidative_damage_assay\",\"signed_effect_direction\",\"ames_mechanism_direction.v1\",\"lip... | 1 | 1.028844 | 0.001854 | 0.971965 | 0.001854 | 0.998146 | safety_general_calibrated.v27 | 0 | true | 0.2 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","lipid peroxidation"] | LFQSCWFLJHTTHZ-UHFFFAOYSA-N | PIILXFBHQILWPS-UHFFFAOYSA-N | parent:LFQSCWFLJHTTHZ-UHFFFAOYSA-N | parent:PIILXFBHQILWPS-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "no effect",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"agg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "decreased",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"agg... | 2,004 | 1,853 | 670 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"Lipid peroxidation levels measured in rat liver expressed as pmol/mg protein","biological_system":"Rattus norvegicus rat liver (in vivo study; experiment 2)","canonical_assay_context":"lipid peroxidation","canonical_measurement_scale_id":"ames_mechanism_direction.v1","confidence":0.85,"cyt... | {"assay_method_and_endpoint":"LPO (lipid peroxidation) measurement as a lipid-oxidation endpoint","biological_system":"In vivo, Rhamdia quelen fish exposed by intraperitoneal injection (whole-animal oxidative damage)","canonical_assay_context":"lipid peroxidation","canonical_measurement_scale_id":"ames_mechanism_direct... | L5 | gold_v1_optional_provenance | sr_423d2b8280d443e896e47e39f54aa244 | sr_3e09961287e343afacf400ccf5f1270a | ["mutagenicity_mechanism","oxidative_damage_assay","signed_effect_direction","ames_mechanism_direction.v1","lipid peroxidation"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21</SMILES>
- Canonical assay context: micronucleus (mouse bone marrow PCE)
- Canonical measurement scale id: ames_mutagenicity_ordinal.v1
-... | (B) | train | 73aa7e480365756fdcdf205dd447412993abbfe2bbddaa4907b28596933fdc05 | -1 | null | -1 | null | null | null | ames | mutagenicity_outcomes | degree_capped_parent_morgan_first.v27_general | ames:ca498884878950219d6fa55a3b38992fee227401e7b16fdc6c3d5e26ecfa1c34 | ames:0aac315fbbf54a998d788a8b74e95c85badd30c7682627b2a8d0e272c2d29d52 | ames:ca498884878950219d6fa55a3b38992fee227401e7b16fdc6c3d5e26ecfa1c34 | ames:0aac315fbbf54a998d788a8b74e95c85badd30c7682627b2a8d0e272c2d29d52 | NWIBSHFKIJFRCO-ICJNJQFQSA-N | WSEQXVZVJXJVFP-UHFFFAOYSA-N | CO[C@@]12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12 | CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","micronucleus (mouse bone marrow PCE)"] | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","micronucleus (mouse bone marrow PCE)"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"canonical_assay_context=micronucleus (mouse bone marrow PCE)",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=micronucleus",
"evidence_basis=positive_control_or_reference_use",
"experimental_context=in_vivo_nonhuman",
"metabolic_ac... | [
"canonical_assay_context=micronucleus (mouse bone marrow PCE)",
"canonical_measurement_scale_id=ames_mutagenicity_ordinal.v1",
"chemical_entity_type=defined_chemical",
"endpoint_name=micronucleus",
"evidence_basis=current_study_experiment",
"experimental_context=in_vivo_nonhuman",
"metabolic_activation=... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 2 | 1 | 1 | 0.665499 | {
"nontransfer": 0.9999837323713564,
"transfer": 0.000016267628643635657
} | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","micronucleus (mouse bone marrow PCE)"] | L3 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L3",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_outcomes\",\"micronucleus\",\"ordinal_outcome_class\",\"ames_mutagenicity_ordinal.v1\",\"micronucleus (m... | 1 | 1.502632 | 0.000016 | 0.665499 | 0.000016 | 0.999984 | safety_general_calibrated.v27 | 0 | true | 0.077778 | -1 | -1 | -1 | indirect_record | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","micronucleus (mouse bone marrow PCE)"] | NWIBSHFKIJFRCO-ICJNJQFQSA-N | WSEQXVZVJXJVFP-UHFFFAOYSA-N | O=C1C=CC(=O)C2=C1CC1C3NC3CN21 | c1ccc(C2OCc3ccccc32)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"aggregate_q1":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "weak positive",
"display_unit_text": "mutagenicity outcome",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate... | 1,741 | 1,589 | 371 | id | nongold_train_reference.v27_general | identity | {"canonical_assay_context":"micronucleus (mouse bone marrow PCE)","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.9,"endpoint_name":"micronucleus","evidence_basis":"positive_control_or_reference_use","experimental_context":"in_vivo_nonhuman","extr... | {"canonical_assay_context":"micronucleus (mouse bone marrow PCE)","canonical_measurement_scale_id":"ames_mutagenicity_ordinal.v1","chemical_entity_type":"defined_chemical","confidence":0.8,"endpoint_name":"micronucleus","evidence_basis":"current_study_experiment","experimental_context":"in_vivo_nonhuman","extra_details... | L3 | gold_v1_optional_provenance | sr_b04a423bd707490caeac4db14703f6ce | sr_bbd1e33a566f42ce99692b37b587b155 | ["mutagenicity_outcomes","micronucleus","ordinal_outcome_class","ames_mutagenicity_ordinal.v1","micronucleus (mouse bone marrow PCE)"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc2[nH]cc(CCNC(C)=O)c2c1</SMILES>
- Assay method and endpoint: CYP2E1 activity using DMNA as substrate (Fig. 3C)
- Biological system: PC12 cells; postmitochondrial supernat... | (B) | train | ab6601e962babe1a31a7fd29409b17a12e61e072642a6cb19adf6fbf68530320 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:68d8eec2185f8dc196102f2082ac2609ee6a5be0f582714a524eebdc13365077 | ames:1b95769a84d12b4e12e2ea959f3bf0e6fb69b0113ffb0ecd4a57731731c6dfc5 | ames:68d8eec2185f8dc196102f2082ac2609ee6a5be0f582714a524eebdc13365077 | ames:1b95769a84d12b4e12e2ea959f3bf0e6fb69b0113ffb0ecd4a57731731c6dfc5 | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | DRLFMBDRBRZALE-UHFFFAOYSA-N | CC(=O)Oc1ccccc1C(=O)O | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 activity"] | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 activity"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=CYP2E1 enzyme activity in HepG2 cells",
"biological_system=HepG2 cells (human hepatoblastoma), endogenous CYP2E1",
"canonical_assay_context=CYP2E1 activity",
"canonical_measurement_scale_id=ames_mechanism_direction.v1",
"endpoint_name=metabolic_enzyme_activity_or_inactivation",
... | [
"assay_method_and_endpoint=CYP2E1 activity using DMNA as substrate (Fig. 3C)",
"biological_system=PC12 cells; postmitochondrial supernatant (PMS) fraction",
"canonical_assay_context=CYP2E1 activity",
"canonical_measurement_scale_id=ames_mechanism_direction.v1",
"endpoint_name=metabolic_enzyme_activity_or_in... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | null | null | far | 2 | 0 | 2 | 0.919914 | {
"nontransfer": 0.9999999802706481,
"transfer": 1.9729351959807182e-8
} | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 activity"] | L5 | ordinal | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "ordinal",
"query_condition_group": "[\"mutagenicity_mechanism\",\"metabolic_enzyme_activity_or_inactivation\",\"signed_effect_direction\",\"ames_mechanism_d... | 2 | 2.174116 | 0 | 0.919914 | 0 | 1 | safety_general_calibrated.v27 | 0 | true | 0.166667 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 activity"] | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | DRLFMBDRBRZALE-UHFFFAOYSA-N | c1ccccc1 | c1ccc2[nH]ccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "increased",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2,
"aggregate_max": 2,
"agg... | {
"aggregation_method": "individual_record",
"display_measurement_text": "decreased",
"display_unit_text": "mechanistic endpoint direction",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"agg... | 89 | 84 | 43 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"CYP2E1 enzyme activity in HepG2 cells","biological_system":"HepG2 cells (human hepatoblastoma), endogenous CYP2E1","canonical_assay_context":"CYP2E1 activity","canonical_measurement_scale_id":"ames_mechanism_direction.v1","confidence":0.8,"cytotoxicity_status":null,"endpoint_name":"metabol... | {"assay_method_and_endpoint":"CYP2E1 activity using DMNA as substrate (Fig. 3C)","biological_system":"PC12 cells; postmitochondrial supernatant (PMS) fraction","canonical_assay_context":"CYP2E1 activity","canonical_measurement_scale_id":"ames_mechanism_direction.v1","confidence":0.75,"cytotoxicity_status":null,"endpoin... | L5 | gold_v1_optional_provenance | sr_85eb8dcf6fd741ba846a9cdc2e919cac | sr_388f79e95ed64457999894c050f24afd | ["mutagenicity_mechanism","metabolic_enzyme_activity_or_inactivation","signed_effect_direction","ames_mechanism_direction.v1","CYP2E1 activity"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Oc1cccc2ccccc12</SMILES>
- Assay method and endpoint: Covalent binding of 1-naphthol-derived reactive species to microsomal macromolecules
- Biological system: Rat liver microso... | (A) | train | 09948510abacf38399732bcfa0187c490d1816aed419528e6faf21f4f4a66e48 | -1 | null | -1 | null | null | null | ames | mutagenicity_mechanism | degree_capped_parent_morgan_first.v27_general | ames:ae449eba5d1a2391367cad6474e7b22f14629f513354fae8c2de09997a5da390 | ames:c566f9440d699299f20c5fbb731456650ed7aa7f05892520f4b37c1cb0ffc5dc | ames:ae449eba5d1a2391367cad6474e7b22f14629f513354fae8c2de09997a5da390 | ames:c566f9440d699299f20c5fbb731456650ed7aa7f05892520f4b37c1cb0ffc5dc | RPTUSVTUFVMDQK-UHFFFAOYSA-N | KJCVRFUGPWSIIH-UHFFFAOYSA-N | NNc1nncc2ccccc12 | Oc1cccc2ccccc12 | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent binding to macromolecules"] | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent binding to macromolecules"] | exact_intrinsic_v10_pair_bucket | exact_intrinsic_v10_pair_bucket | [
"assay_method_and_endpoint=Oxidation of radiolabeled hydralazine by hepatic microsomal P-450 producing a reactive metabolite that binds to tissue macromolecules",
"biological_system=Hepatic microsomes (microsomal P-450); species/source not specified",
"canonical_assay_context=covalent binding to macromolecules"... | [
"assay_method_and_endpoint=Covalent binding of 1-naphthol-derived reactive species to microsomal macromolecules",
"biological_system=Rat liver microsomes from phenobarbitone-pretreated rats",
"canonical_assay_context=covalent binding to macromolecules",
"canonical_measurement_scale_id=ames_mechanism_detection... | same_exact_intrinsic_v10_pair_bucket | 1 | 1 | null | null | 1 | 1 | near | 1 | 1 | 0 | null | {
"nontransfer": 0.019006993419979912,
"transfer": 0.9809930065800201
} | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent binding to macromolecules"] | L5 | binary | {
"calibration_sha256": "55d83854e094a7e2f28ba5ca91b9c6b54c1e49d680077d969679f9646e65cb20",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"mutagenicity_mechanism\",\"covalent_binding_or_adduct\",\"binary_outcome_class\",\"ames_mechanism_detection.v1\",\"cov... | 0 | null | 0.980993 | null | 0.980993 | 0.019007 | safety_general_calibrated.v27 | 1 | true | 0.272727 | -1 | -1 | -1 | indirect_record | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent binding to macromolecules"] | RPTUSVTUFVMDQK-UHFFFAOYSA-N | KJCVRFUGPWSIIH-UHFFFAOYSA-N | c1ccc2cnncc2c1 | c1ccc2ccccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "detected",
"display_unit_text": "mechanistic endpoint detection status",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
... | {
"aggregation_method": "individual_record",
"display_measurement_text": "detected",
"display_unit_text": "mechanistic endpoint detection status",
"display_transform_id": "ames_semantic_display.v1",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
... | 156 | 138 | 87 | id | nongold_train_reference.v27_general | identity | {"assay_method_and_endpoint":"Oxidation of radiolabeled hydralazine by hepatic microsomal P-450 producing a reactive metabolite that binds to tissue macromolecules","biological_system":"Hepatic microsomes (microsomal P-450); species/source not specified","canonical_assay_context":"covalent binding to macromolecules","c... | {"assay_method_and_endpoint":"Covalent binding of 1-naphthol-derived reactive species to microsomal macromolecules","biological_system":"Rat liver microsomes from phenobarbitone-pretreated rats","canonical_assay_context":"covalent binding to macromolecules","canonical_measurement_scale_id":"ames_mechanism_detection.v1"... | L5 | gold_v1_optional_provenance | sr_abd0623d5fe14e8bb4e90d81368394fa | sr_29974a11aed04d6188f615f2968d41d0 | ["mutagenicity_mechanism","covalent_binding_or_adduct","binary_outcome_class","ames_mechanism_detection.v1","covalent binding to macromolecules"] |
End of preview. Expand in Data Studio
Ames record-level V27-general
This level-agnostic release uses current V10 physical evidence and Gold-v1 parent-disjoint validation/test queries. Training pairs stay inside an intrinsic V10 assay bucket and cross normalized parents. Gold level is optional provenance, not a pairing or calibration boundary.
- support gate: at least 10 records and 4 parents
- variance ratio: undefined allowed; finite values above 0.75 excluded
- train record-role degree cap: 12
- ID/OOD validation and test query cap: 500 per regime
- ID ranking cap: 50; OOD ranking cap: 75
- display: semantic categorical adapter where defined, otherwise canonical V10 pair
Rows: {"test_ranking": {"files": ["part-00000.parquet"], "rows": 43994}, "train": {"files": ["part-00000.parquet", "part-00001.parquet", "part-00002.parquet", "part-00003.parquet", "part-00004.parquet", "part-00005.parquet", "part-00006.parquet", "part-00007.parquet", "part-00008.parquet", "part-00009.parquet", "part-00010.parquet", "part-00011.parquet", "part-00012.parquet"], "rows": 3102149}, "validation_ranking": {"files": ["part-00000.parquet"], "rows": 44191}}
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Models trained or fine-tuned on jiosephlee/assay-transfer-record-level-v27-ames-general-intern