{"id":"W4379967278","doi":"10.1021/acs.jmedchem.2c02120","title":"Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase","year":2023,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"RNA and protein synthesis mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; Ontario Institute for Cancer Research; University of Toronto","funders":"National Institute of General Medical Sciences; Genentech; Defense Advanced Research Projects Agency; Ontario Genomics; National Institutes of Health; James B. Pendleton Charitable Trust; Ontario Genomics Institute; European Federation of Pharmaceutical Industries and Associations; Structural Genomics Consortium; Merck KGaA; Genome Canada; McGill University; National Institute of Allergy and Infectious Diseases; Bayer; Pfizer; Bristol-Myers Squibb","keywords":"Chemistry; Docking (animal); IC50; Stereochemistry; Enzyme; Methyltransferase; Biochemistry; Gene; In vitro; Methylation","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":[0.000498947,0.0001465825,0.0003040973,0.00003996818,0.00003330672,0.000006329477,0.0003938539,0.0001765773,0.00001718286],"category_scores_gemma":[0.0003421167,0.00009458371,0.0002954147,0.0001906044,0.000171825,0.000006069107,0.00004249254,0.0001980343,3.276204e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001306545,"about_ca_system_score_gemma":0.0002731384,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007530908,"about_ca_topic_score_gemma":0.000001721861,"domain_scores_codex":[0.9985992,0.00006583468,0.0005500664,0.0001346529,0.0004888581,0.0001614309],"domain_scores_gemma":[0.9989759,0.00005194518,0.0004655293,0.000300207,0.0001584218,0.0000479453],"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":[0.0002498789,0.00003438726,0.0004703772,0.0002192705,0.00007410449,0.0000136955,0.00003426036,0.00004993063,0.9971626,0.000003852668,0.0009355471,0.0007520701],"study_design_scores_gemma":[0.0007010564,0.0001939328,0.0003080782,0.0002727066,0.00007290146,0.0000644288,0.0001277301,0.000006612007,0.997153,0.0001911847,0.0008180962,0.00009030472],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978853,0.0005782041,0.0005928829,0.0004082023,0.0002810374,0.00006762986,0.00004004906,0.000002629361,0.0001439902],"genre_scores_gemma":[0.9990931,0.00008406443,0.0001754848,0.0001103868,0.0004226558,0.000001311434,0.00000874654,0.00001672853,0.00008748693],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00120776,"threshold_uncertainty_score":0.3857011,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0115482232919918,"score_gpt":0.2547331642139334,"score_spread":0.2431849409219417,"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."}}