{"id":"W4387466372","doi":"10.1039/d3dd00110e","title":"Machine learning-augmented docking. 1. CYP inhibition prediction","year":2023,"lang":"en","type":"article","venue":"Digital Discovery","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Docking (animal); Computer science; Computational biology; Chemistry; Artificial intelligence; Machine learning; Biology; Medicine","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001140232,0.001393164,0.001330077,0.000979977,0.0005544213,0.001132827,0.001890823,0.001784792,0.01131472],"category_scores_gemma":[0.003481458,0.000825916,0.001011531,0.001726147,0.000666058,0.001379497,0.00187155,0.002397805,0.005421297],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006349664,"about_ca_system_score_gemma":0.0008654972,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003934533,"about_ca_topic_score_gemma":0.003988312,"domain_scores_codex":[0.9991528,0.0002876702,0.00002913559,0.0001392241,0.0003438369,0.00004726744],"domain_scores_gemma":[0.9990944,0.0004441768,0.00009786111,0.0002174824,0.0001041675,0.00004190637],"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":[0.0005040026,0.0003355095,0.002481121,0.001471539,0.00033418,0.0002360679,0.0001045366,0.6444678,0.01243955,0.03706256,0.05923348,0.2413296],"study_design_scores_gemma":[0.00004989238,0.00005324964,0.0004889615,0.00002958127,0.00002170212,0.00007226682,0.000004365639,0.9696987,0.005494083,0.01425808,0.009789429,0.00003963069],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03903267,0.006450798,0.8609563,0.00271225,0.0005819726,0.0002855477,0.009482506,0.05374045,0.02675754],"genre_scores_gemma":[0.4226084,0.004664814,0.5388482,0.001124511,0.0003027633,0.0005475574,0.01390768,0.003764555,0.01423144],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01131472,"threshold_uncertainty_score":0.03785151,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01752727975080155,"score_gpt":0.2584158889483695,"score_spread":0.2408886091975679,"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."}}