{"id":"W3037033798","doi":"10.1016/j.compbiolchem.2020.107325","title":"Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors","year":2020,"lang":"en","type":"article","venue":"Computational Biology and Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":90,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Instituto Politécnico Nacional; University of California, San Francisco; National Institutes of Health; Comisión de Operación y Fomento de Actividades Académicas, Instituto Politécnico Nacional; National Institute of General Medical Sciences; Swine Innovation Porc","keywords":"Virtual screening; Protease; Repurposing; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Coronavirus disease 2019 (COVID-19); Drug discovery; Drug repositioning; Computational biology; Docking (animal); Small molecule; Pharmacology; 2019-20 coronavirus outbreak; Drug; Chemistry; Medicine; Bioinformatics; Infectious disease (medical specialty); Virology; Biology; Disease; Enzyme; Biochemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004663599,0.0008214617,0.001094358,0.0009058569,0.0002870237,0.001036406,0.0006509827,0.0004471994,0.004454191],"category_scores_gemma":[0.0008223961,0.000249603,0.0009445876,0.0006454093,0.0001498816,0.0003018478,0.000415125,0.000375923,0.0005618548],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003578183,"about_ca_system_score_gemma":0.0007305612,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009953086,"about_ca_topic_score_gemma":0.001870839,"domain_scores_codex":[0.9996974,0.0001273718,0.00001316656,0.00003632353,0.00008241806,0.00004335934],"domain_scores_gemma":[0.9998655,0.00007143937,0.00001654027,0.00001146049,0.00001572831,0.00001929132],"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":[0.01322156,0.003404699,0.01853193,0.003562258,0.002727066,0.002376311,0.000120195,0.4698492,0.1168563,0.01346605,0.0256392,0.3302453],"study_design_scores_gemma":[0.002547731,0.004664056,0.008123518,0.0002202629,0.002808162,0.00142772,0.0001650245,0.8438661,0.08633299,0.006101811,0.0436531,0.00008955978],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9236612,0.01237758,0.02362577,0.0007613507,0.000213064,0.0005330699,0.006595033,0.001831386,0.03040149],"genre_scores_gemma":[0.9729354,0.003416806,0.01594391,0.0002678427,0.00003416073,0.0001486597,0.004286538,0.00003996888,0.002926656],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004454191,"threshold_uncertainty_score":0.01490074,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01849988759980028,"score_gpt":0.2893044227011559,"score_spread":0.2708045351013556,"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."}}