{"id":"W4401113156","doi":"10.1021/jacsau.4c00508","title":"A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M<sup>pro</sup>) of SARS-CoV-2 and MERS-CoV","year":2024,"lang":"en","type":"article","venue":"JACS Au","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Institute of General Medical Sciences; Canadian Institutes of Health Research; Canada Foundation for Innovation","keywords":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Drug; Proteases; Virology; Protease; Coronavirus disease 2019 (COVID-19); Medicine; Coronavirus; 2019-20 coronavirus outbreak; Pharmacology; Food and drug administration; Antiviral drug; Respiratory system; Drug candidate; Biology; Internal medicine; Enzyme; Outbreak","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":[0.0008068038,0.0005078043,0.001096369,0.0003677435,0.000206538,0.0001216182,0.0004587203,0.0001704904,0.000009028688],"category_scores_gemma":[0.0001240423,0.0003170715,0.0002117469,0.0009140555,0.0009934556,0.0002140691,0.0002648903,0.0008213662,0.0000251453],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002396039,"about_ca_system_score_gemma":0.001010222,"about_ca_topic_candidate":true,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0108363,"about_ca_topic_score_gemma":0.002938916,"domain_scores_codex":[0.996365,0.0002717777,0.0007459195,0.0007247158,0.001100843,0.0007917355],"domain_scores_gemma":[0.9983504,0.0002750137,0.0002292679,0.0008325571,0.0002496705,0.00006313478],"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":[0.002575013,0.0002211049,0.03965279,0.001817247,0.0006339087,0.0002375329,0.009281807,0.000008361923,0.9314485,0.0008031529,0.008688277,0.004632339],"study_design_scores_gemma":[0.003496782,0.0008956502,0.003009696,0.0006009383,0.0003528631,0.0001589124,0.001760221,0.02578193,0.9306855,0.0003310122,0.03250855,0.0004179709],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9935784,0.001081985,0.00009074383,0.001855311,0.00009287115,0.001927604,0.0001974201,0.000111205,0.001064499],"genre_scores_gemma":[0.9950755,0.000004353702,0.0004552873,0.004038839,0.0001384303,0.0001064062,0.00002945504,0.00008969291,0.00006203871],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0366431,"threshold_uncertainty_score":0.9999281,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06106114178068394,"score_gpt":0.3694876559868073,"score_spread":0.3084265142061233,"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."}}