{"id":"W2604825742","doi":"10.1016/j.bmcl.2017.04.006","title":"Cytochrome P450 binding studies of novel tacrine derivatives: Predicting the risk of hepatotoxicity","year":2017,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":33,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"Canadian Institutes of Health Research","keywords":"Tacrine; Chemistry; CYP1A2; Pharmacology; Cytochrome P450; Stereochemistry; CYP3A4; Cholinesterase; Biochemistry; Enzyme; Acetylcholinesterase; Biology","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0003339451,0.000258397,0.0005926143,0.00003780022,0.0003363263,0.00001359989,0.0003528314,0.00005871756,0.00005185125],"category_scores_gemma":[0.002822759,0.0001673949,0.0001710624,0.0001265748,0.0009619237,0.00009228133,0.0001820538,0.0003037593,0.000001264464],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006087432,"about_ca_system_score_gemma":0.0001019213,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005030714,"about_ca_topic_score_gemma":0.000002207771,"domain_scores_codex":[0.9983709,0.00003739617,0.0005171511,0.000341124,0.0004804201,0.0002529354],"domain_scores_gemma":[0.9978256,0.0002692655,0.0007851945,0.0007778603,0.0002136319,0.0001284397],"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":[0.0001356728,0.0001530631,0.0813869,0.0006019656,0.0004077881,0.00003648884,0.000873038,0.000001714638,0.9160318,0.000001465477,0.0003001336,0.00007000314],"study_design_scores_gemma":[0.001704065,0.0000690793,0.1323458,0.0007034583,0.0004779615,0.00007657721,0.001475365,0.00006177792,0.8629396,0.000001556242,0.00002736937,0.0001174011],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9957813,0.0006071478,0.0001099512,0.002942158,0.00008323172,0.0002635275,0.0001134372,0.00002672425,0.00007253519],"genre_scores_gemma":[0.9983939,0.0003199248,0.0001145448,0.0004750095,0.0006017839,0.000009630784,0.00001933587,0.00002631257,0.00003954202],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05309217,"threshold_uncertainty_score":0.6826167,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06475551497196065,"score_gpt":0.3352580173501522,"score_spread":0.2705025023781916,"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."}}