{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005669258,0.0001643721,0.0002845143,0.0004336893,0.0001401014,0.00004767397,0.0001239647,0.0001144833,0.00002694516],"category_scores_gemma":[0.00006520699,0.000144158,0.0001175986,0.0008162015,0.00008077099,0.0003084432,0.00007003167,0.0001802696,0.00004048876],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009010464,"about_ca_system_score_gemma":0.0001532535,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001469858,"about_ca_topic_score_gemma":0.000001253243,"domain_scores_codex":[0.9982736,0.000028013,0.0005290399,0.0001190947,0.0006087825,0.0004415479],"domain_scores_gemma":[0.9992027,0.000027932,0.0001633019,0.0002963188,0.0001223361,0.0001874104],"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":[0.0001215144,0.0001256968,0.002033405,0.0002334614,0.000198246,0.0000498634,0.004307853,0.0002906101,0.9905117,0.0001586743,0.0002302824,0.001738746],"study_design_scores_gemma":[0.003988625,0.000359453,0.0002547228,0.0003929258,0.00008990113,0.00004258152,0.01037218,0.007808717,0.9751993,0.00002472397,0.001242096,0.0002247524],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9848235,0.0000366314,0.01383155,0.00004929204,0.0001388912,0.0004249662,0.00008698259,0.00008924104,0.0005189871],"genre_scores_gemma":[0.9909862,0.00003547272,0.007934826,0.00008069023,0.0000580633,0.00001210211,0.0006754366,0.00004073909,0.0001765191],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01531233,"threshold_uncertainty_score":0.5878593,"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."}}