{"id":"W3174425309","doi":"10.1016/j.chembiol.2021.05.018","title":"An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 Mpro inhibitor","year":2021,"lang":"en","type":"article","venue":"Cell chemical biology","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":87,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Eshelman Institute for Innovation, University of North Carolina at Chapel Hill; Helen and Martin Kimmel Center for Molecular Design, Weizmann Institute of Science; Innovative Medicines Initiative; Ministry of Science and Technology, Israel; Wellcome Trust; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Boehringer Ingelheim; Takeda Pharmaceutical Company; European Federation of Pharmaceutical Industries and Associations; Janssen Pharmaceuticals; Merck KGaA; European Commission; Meso Scale Diagnostics; Pfizer; Novartis Pharma; Canada Foundation for Innovation; Ontario Ministry of Economic Development and Innovation; Israel Science Foundation; Israel Cancer Research Fund","keywords":"Covalent bond; Docking (animal); Chemistry; Protein Data Bank (RCSB PDB); Combinatorial chemistry; Cysteine; Enzyme inhibitor; Stereochemistry; Computational biology; Enzyme; Biochemistry; Biology; Medicine; Organic chemistry","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":[0.0008398588,0.00158979,0.001289653,0.0009863032,0.0004868184,0.001493639,0.0009656161,0.0007719028,0.01092507],"category_scores_gemma":[0.001050628,0.0006670598,0.00115942,0.0006081014,0.000280662,0.0006703013,0.000744634,0.001332611,0.004183543],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008366557,"about_ca_system_score_gemma":0.001688042,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001544964,"about_ca_topic_score_gemma":0.003241794,"domain_scores_codex":[0.9995851,0.00004231879,0.0000241225,0.0001244101,0.0001543742,0.00006966876],"domain_scores_gemma":[0.9997097,0.00009178418,0.00005335578,0.00003764851,0.00007153478,0.00003599218],"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":[0.001566833,0.0003828859,0.001664942,0.001056568,0.0002418567,0.0004701049,0.00009571727,0.0207832,0.6043347,0.006601876,0.01611172,0.3466896],"study_design_scores_gemma":[0.0004404669,0.001650832,0.002203054,0.00005672818,0.0003627317,0.0006518241,0.00006349972,0.2296638,0.681152,0.004383414,0.07925466,0.0001170905],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1037847,0.003995487,0.8242375,0.0005192699,0.0001937805,0.00117169,0.007237393,0.047607,0.01125305],"genre_scores_gemma":[0.3746649,0.002592437,0.5876294,0.0004190876,0.00007997773,0.0007869576,0.01805826,0.002234394,0.01353456],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01092507,"threshold_uncertainty_score":0.03654802,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04098165989274485,"score_gpt":0.3011700627697296,"score_spread":0.2601884028769847,"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."}}