{"id":"W3092125766","doi":"10.1038/s41467-020-18709-w","title":"Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease","year":2020,"lang":"en","type":"article","venue":"Nature Communications","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":541,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Helen and Martin Kimmel Center for Molecular Design, Weizmann Institute of Science; Novartis Pharma; Medical Research Council; Ministero dello Sviluppo Economico; Astex Pharmaceuticals; Hungarian Science Foundation; Diamond Light Source; Wellcome Trust; European Federation of Pharmaceutical Industries and Associations; Merck KGaA; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Pfizer; AstraZeneca; Eli Lilly and Company; Ontario Ministry of Economic Development and Innovation; Israel Science Foundation; Cancer Research UK; Israel Cancer Research Fund","keywords":"Protease; Proteases; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Covalent bond; Coronavirus disease 2019 (COVID-19); Electrophile; Chemistry; Virology; Computational biology; Coronavirus; 2019-20 coronavirus outbreak; Dimer; Combinatorial chemistry; Biology; Enzyme; Biochemistry; Medicine; Outbreak","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03969495528907605,"score_gpt":0.3189892223445874,"score_spread":0.2792942670555114,"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."}}