{"id":"W3025436450","doi":"10.1101/2020.05.15.097493","title":"Sequence characterization and molecular modeling of clinically relevant variants of the SARS-CoV-2 main protease","year":2020,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"NIH Clinical Center; Shanghai Medical College, Fudan University; School of Medicine, New York University; National Science Foundation; Shanghai Jiao Tong University; Nuclear Safety and Security Commission; Ruijin Hospital; Fudan University; School of Medicine, Shanghai Jiao Tong University; Canadian Institute for Advanced Research; Kementerian Kesihatan Malaysia; York University; University of California, Irvine; University of Wisconsin-Madison; National Aeronautics and Space Administration; National Institutes of Health","keywords":"Computational biology; Protease; Biology; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Genetics; Viral replication; Sequence analysis; Virus; Sequence (biology); Virology; Coronavirus disease 2019 (COVID-19); Gene; Enzyme; Biochemistry; Medicine","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":[0.0002598803,0.000711683,0.0003993421,0.0003160398,0.0004505625,0.0005494321,0.0004997429,0.0005578833,0.0009408211],"category_scores_gemma":[0.0004736703,0.0002223203,0.0004465694,0.0003428313,0.000233869,0.0002221491,0.0001675941,0.0004729953,0.0003042525],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006502176,"about_ca_system_score_gemma":0.0009762276,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005478139,"about_ca_topic_score_gemma":0.00495971,"domain_scores_codex":[0.9998655,0.00003029867,0.000008516599,0.00002175999,0.0000483059,0.00002566106],"domain_scores_gemma":[0.9998535,0.00004752821,0.0000338401,0.00001437061,0.00003090844,0.00001980836],"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":[0.0003855759,0.000226615,0.007527955,0.00009885491,0.0000493277,0.0007986737,0.0001387692,0.9036133,0.07370451,0.004532545,0.001145194,0.007778693],"study_design_scores_gemma":[0.00003458343,0.00008869473,0.001747229,0.00000523372,0.00001215701,0.00008288612,0.00005274882,0.9833431,0.01273187,0.0006268136,0.001265845,0.000008814658],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9711395,0.0004488546,0.02276635,0.0002591691,0.00002722852,0.00005340153,0.001193694,0.0004074737,0.003704209],"genre_scores_gemma":[0.9723138,0.000470236,0.02314905,0.00003291207,0.000009369398,0.00006239023,0.003079203,0.00009325267,0.0007896404],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005478139,"threshold_uncertainty_score":0.01089251,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04423852249261871,"score_gpt":0.2876694487391229,"score_spread":0.2434309262465041,"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."}}