{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002197658,0.0002629822,0.0005163859,0.0008856918,0.00008914358,0.00006877725,0.0001577418,0.0001217857,0.000007379832],"category_scores_gemma":[0.0006160844,0.0002423846,0.0002113461,0.00204121,0.0002011956,0.000360353,0.0002277412,0.000243524,0.0001167913],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002786965,"about_ca_system_score_gemma":0.000546319,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00114798,"about_ca_topic_score_gemma":0.0001144986,"domain_scores_codex":[0.9978115,0.0001119503,0.0004799316,0.0004443738,0.0005713468,0.0005808873],"domain_scores_gemma":[0.998928,0.0002880233,0.0001216265,0.0004888272,0.0001259591,0.00004760348],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002553067,0.0006160124,0.6334862,0.0005500957,0.0001102893,0.0003746614,0.0002274924,0.00001335425,0.3621452,0.00005263801,0.001205741,0.0009630257],"study_design_scores_gemma":[0.007478143,0.001144554,0.2386512,0.001551505,0.0005230567,0.0001450018,0.0007426358,0.00179093,0.7385409,0.002843784,0.005626574,0.0009616379],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968144,0.0006306405,0.00001891131,0.00007490469,0.0002726438,0.0005613629,0.0000402365,0.0002330602,0.001353806],"genre_scores_gemma":[0.9934641,0.0000312958,0.00001060239,0.006116883,0.0001996418,0.00006952609,0.00001663876,0.00006031365,0.00003107294],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.394835,"threshold_uncertainty_score":0.9884159,"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."}}