{"id":"W1968036702","doi":"10.1016/j.scitotenv.2013.10.068","title":"Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis","year":2013,"lang":"en","type":"article","venue":"The Science of The Total Environment","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":90,"is_retracted":false,"has_abstract":false,"ca_institutions":"The Scarborough Hospital; ARC Resources (Canada); University of Toronto","funders":"European Chemical Industry Council; U.S. Environmental Protection Agency","keywords":"Quantitative structure–activity relationship; Biotransformation; Fish <Actinopterygii>; Chemistry; Computational biology; Environmental chemistry; Biology; Fishery; Stereochemistry; Biochemistry","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":[0.001168934,0.00008425534,0.0001302675,0.0001567289,0.0001685186,0.00009100267,0.0007856192,0.00001262873,0.00001058935],"category_scores_gemma":[0.0000398606,0.00004884856,0.00006594565,0.0008763847,0.0005287701,0.0004569055,0.0004202978,0.00007547202,0.000007163712],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003996291,"about_ca_system_score_gemma":0.00003786352,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002967849,"about_ca_topic_score_gemma":0.000003105387,"domain_scores_codex":[0.9987195,0.0001506979,0.0002285614,0.0002272981,0.0004955768,0.0001784398],"domain_scores_gemma":[0.9993057,0.0001213124,0.00008371365,0.0004344985,0.0000140639,0.00004069484],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[8.872789e-7,0.00001641004,0.00002792831,0.000001615165,0.00001397976,6.840905e-8,0.00105535,0.9873185,0.004790335,0.003816721,7.912377e-7,0.002957375],"study_design_scores_gemma":[0.00007178942,0.000007966113,0.04003664,0.000004238802,0.00002380182,0.000003837495,0.0001314083,0.9481558,0.005179214,0.006323725,0.000001518788,0.00006007688],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.923355,0.00008061976,0.07248012,0.003628734,0.00005113539,0.0002074088,0.000001507116,0.000006824579,0.0001886898],"genre_scores_gemma":[0.9876246,0.0000277591,0.01227149,0.00003663262,0.000004593909,0.00000879142,2.004825e-7,0.000001842177,0.00002404541],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06426969,"threshold_uncertainty_score":0.1991987,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01645028557570843,"score_gpt":0.2412905196288787,"score_spread":0.2248402340531703,"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."}}