{"id":"W2325105969","doi":"10.1021/tx5000409","title":"Reactive Metabolite Trapping Screens and Potential Pitfalls: Bioactivation of a Homomorpholine and Formation of an Unstable Thiazolidine Adduct","year":2014,"lang":"en","type":"article","venue":"Chemical Research in Toxicology","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"AstraZeneca (Canada)","funders":"","keywords":"Adduct; Chemistry; Glutathione; Thiazolidine; Reactive intermediate; Metabolite; Stereochemistry; Cysteine; Covalent bond; Nuclear magnetic resonance spectroscopy; Carcinogen; Combinatorial chemistry; Biochemistry; Enzyme; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003275406,0.0001635547,0.0004709718,0.0004645521,0.00008760858,0.00001116355,0.0002063937,0.0003696607,0.00006504728],"category_scores_gemma":[0.0005847168,0.000158378,0.0000410328,0.0004671313,0.0008395083,0.0002453325,0.0001902136,0.0008608493,0.000001439286],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003960972,"about_ca_system_score_gemma":0.00008124871,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005976914,"about_ca_topic_score_gemma":0.00000865461,"domain_scores_codex":[0.9972365,0.001085356,0.0005357691,0.0003540213,0.0002670452,0.0005212696],"domain_scores_gemma":[0.99822,0.0008344124,0.0001859447,0.0001758181,0.0003083809,0.0002754631],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007915758,0.0004376242,0.0002324711,0.0001277281,0.00004280606,0.000004877864,0.0004865482,0.00007674204,0.9623027,0.004127392,0.00004449601,0.03132501],"study_design_scores_gemma":[0.002665095,0.0002451592,0.001673051,0.00001991024,0.00005355996,0.00003180979,0.0002083391,0.03027399,0.9561256,0.003996697,0.004569194,0.0001376606],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9961801,0.001010742,0.0003768731,0.0007254981,0.0001055472,0.0004176324,0.00007112596,0.0000128054,0.001099748],"genre_scores_gemma":[0.9977604,0.001083588,0.0007311739,0.0001523528,0.0001448798,0.00004077422,0.00005306559,0.00001601728,0.00001776058],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03118735,"threshold_uncertainty_score":0.6458466,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.2010250116287437,"score_gpt":0.4841915721781028,"score_spread":0.2831665605493591,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}