{"id":"W4386878501","doi":"10.1021/acsinfecdis.3c00203","title":"Discovery of a Druggable, Cryptic Pocket in SARS-CoV-2 nsp16 Using Allosteric Inhibitors","year":2023,"lang":"en","type":"article","venue":"ACS Infectious Diseases","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; Ontario Institute for Cancer Research; University of Toronto","funders":"National Institute of Allergy and Infectious Diseases; Argonne National Laboratory; Ontario Genomics Institute; National Institute of General Medical Sciences; Genome Canada; Michigan Technology Tri-Corridor; Akademie Věd České Republiky; Office of Science; Ministerstvo Zdravotnictví Ceské Republiky; Genentech; Bristol-Myers Squibb; Government of Ontario; Bayer; National Cancer Institute; European Federation of Pharmaceutical Industries and Associations; European Regional Development Fund; Merck KGaA; National Institutes of Health; Takeda Pharmaceuticals International; U.S. Department of Health and Human Services; Ontario Genomics; Pfizer; Northwestern University; McGill University; U.S. Department of Energy","keywords":"Druggability; Drug discovery; Allosteric regulation; Small molecule; Coronavirus; Virtual screening; Biology; Computational biology; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Binding site; Ligand (biochemistry); Virology; Chemistry; Stereochemistry; Biochemistry; Enzyme; Coronavirus disease 2019 (COVID-19); Medicine","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002457518,0.0003620821,0.0004393315,0.000180452,0.0001619235,0.0003157477,0.0003496494,0.0002905648,0.001358599],"category_scores_gemma":[0.0001111308,0.0001649298,0.0002705109,0.0001236076,0.0002633719,0.0002341081,0.0003361675,0.00058283,0.0002895341],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003567022,"about_ca_system_score_gemma":0.0004723012,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005456296,"about_ca_topic_score_gemma":0.001951674,"domain_scores_codex":[0.9999313,0.00001121468,0.000004324271,0.00001510802,0.00001853303,0.00001957734],"domain_scores_gemma":[0.999954,0.000008394984,0.00001047078,0.00000483556,0.000008670511,0.00001358527],"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":[0.0003074234,0.0002096984,0.0005997557,0.0001335851,0.00002059569,0.0002836188,0.0000755076,0.002354644,0.9831432,0.001254616,0.0001701692,0.01144721],"study_design_scores_gemma":[0.0005455104,0.004379625,0.002097855,0.00004167596,0.00005959618,0.0007235908,0.0001109022,0.008496068,0.9708463,0.0004757881,0.01219469,0.00002849221],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9833769,0.002567249,0.009166585,0.0002654747,0.00003338338,0.0002530169,0.0002640257,0.000156154,0.003917157],"genre_scores_gemma":[0.9872869,0.001955013,0.00716446,0.0001096054,0.000009823798,0.00006740896,0.0002579982,0.00001129962,0.003137462],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001358599,"threshold_uncertainty_score":0.004544973,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04166183241846275,"score_gpt":0.3500543975054778,"score_spread":0.308392565087015,"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."}}