{"id":"W3193440777","doi":"10.1039/d1md00247c","title":"Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors","year":2021,"lang":"en","type":"article","venue":"RSC Medicinal Chemistry","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":60,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"SLAC National Accelerator Laboratory; Biological and Environmental Research; Basic Energy Sciences; National Institute of General Medical Sciences; National Institute of Environmental Health Sciences; Canadian Institutes of Health Research; U.S. Department of Energy; Alberta Innovates; Office of Science; National Institutes of Health; University of Alberta","keywords":"Nitrile; Peptidomimetic; Protease; Chemistry; Vero cell; Virology; Warhead; Biochemistry; Biology; Enzyme; In vitro; Peptide; Organic chemistry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005538129,0.0004040435,0.0006916136,0.0001009925,0.0001469055,0.00004774008,0.0002810469,0.0003640209,0.0004303178],"category_scores_gemma":[0.00215621,0.0003604165,0.0002877501,0.0007301921,0.0003502903,0.0000860966,0.0001906035,0.001114583,0.0006379187],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003214246,"about_ca_system_score_gemma":0.002243888,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002096629,"about_ca_topic_score_gemma":0.000004451914,"domain_scores_codex":[0.9962793,0.00007257257,0.0005806073,0.0007999677,0.001462526,0.0008050136],"domain_scores_gemma":[0.9980944,0.0001804615,0.0001224528,0.0009086957,0.0004699015,0.0002241212],"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":[0.000500794,0.0003775398,0.00689865,0.001197537,0.0001078683,0.003505161,0.0001878011,5.86994e-8,0.9731823,0.00001114089,0.01202756,0.00200363],"study_design_scores_gemma":[0.003107681,0.0001874927,0.0001776337,0.000624774,0.00015319,0.001578298,0.0004859534,0.00007723186,0.8586949,0.0001814143,0.1344408,0.0002906512],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9380085,0.002231811,0.00004243862,0.001760574,0.0001958543,0.0004521999,0.00001007874,0.0001642604,0.05713426],"genre_scores_gemma":[0.9668645,0.00001798293,0.0001793002,0.02879428,0.002002571,0.0001422079,0.00004575873,0.00008031561,0.001873099],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1224132,"threshold_uncertainty_score":0.9998848,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03251135507438608,"score_gpt":0.3417111089446257,"score_spread":0.3091997538702396,"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."}}