{"id":"W4376636211","doi":"10.1002/minf.202300026","title":"Novel Inhibitors of androgen receptor's DNA binding domain identified using an ultra‐large virtual screening","year":2023,"lang":"en","type":"article","venue":"Molecular Informatics","topic":"Prostate Cancer Treatment and Research","field":"Medicine","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"DOD Prostate Cancer Research Program; Canadian Cancer Society Research Institute; U.S. Department of Defense","keywords":"Androgen receptor; Virtual screening; Computational biology; Chemistry; Domain (mathematical analysis); DNA; Computer science; Biology; Genetics; Drug discovery; Biochemistry; Prostate cancer; Mathematics","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":[0.0003036735,0.0009350562,0.0009399358,0.0007310824,0.0002681252,0.0005904369,0.0005974523,0.000275186,0.002165982],"category_scores_gemma":[0.0003319444,0.0001927348,0.0007728239,0.0006033335,0.0002304342,0.0002867808,0.0004970197,0.0004943275,0.0003125652],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004303917,"about_ca_system_score_gemma":0.0006842649,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009762532,"about_ca_topic_score_gemma":0.002616199,"domain_scores_codex":[0.9998635,0.00003443763,0.000006293703,0.00003033284,0.00003863583,0.00002677155],"domain_scores_gemma":[0.9999298,0.00002672429,0.00001407391,0.000005799422,0.00001049652,0.00001314402],"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":[0.00303452,0.002563093,0.007452467,0.002634009,0.001169259,0.002186431,0.0001301048,0.4479742,0.2878382,0.01069807,0.01157381,0.2227458],"study_design_scores_gemma":[0.002876233,0.01190687,0.008742691,0.0002365583,0.002384958,0.001927492,0.0002432235,0.7383724,0.1679313,0.006625677,0.05850232,0.0002502039],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9258202,0.01161816,0.03710226,0.0008320815,0.0001899582,0.0008191222,0.003764701,0.001565224,0.01828831],"genre_scores_gemma":[0.9610837,0.005670655,0.02537368,0.0004541987,0.00002991437,0.0003933953,0.003190125,0.00005880187,0.003745673],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002165982,"threshold_uncertainty_score":0.007245898,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04133740417371557,"score_gpt":0.3232444522595325,"score_spread":0.281907048085817,"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."}}