{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004832466,0.000430593,0.000291114,0.0002335704,0.0002350296,0.0003092761,0.0003371043,0.0004782781,0.001037094],"category_scores_gemma":[0.0003717914,0.0001541407,0.0002620781,0.0002195685,0.0002682326,0.0003267727,0.0002250051,0.0005355738,0.0003273261],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002343542,"about_ca_system_score_gemma":0.0002165286,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003985095,"about_ca_topic_score_gemma":0.001254398,"domain_scores_codex":[0.9997316,0.00008016513,0.00001873613,0.00005104492,0.00007721259,0.00004124812],"domain_scores_gemma":[0.9997326,0.00005781897,0.00007847498,0.0000489679,0.00005243753,0.00002974101],"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":[0.0001063569,0.0000312579,0.0002925665,0.00005563455,0.00001368577,0.0002092179,0.00004876512,0.0001300851,0.9960114,0.00006908537,0.00005253628,0.002979523],"study_design_scores_gemma":[0.000007415652,0.001205812,0.000938998,0.000006260168,0.00002709425,0.0003640439,0.00003675633,0.0003507202,0.9955342,0.00005166959,0.001470825,0.000006361566],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9844371,0.001937396,0.01081912,0.0002515454,0.00002996268,0.000147681,0.0003293144,0.0002172278,0.001830779],"genre_scores_gemma":[0.987555,0.001822788,0.007803568,0.0001238566,0.00001265925,0.00005345989,0.0003414019,0.00004584845,0.00224142],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001037094,"threshold_uncertainty_score":0.003469408,"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."}}