{"id":"W4388694686","doi":"10.1021/acsbiomedchemau.3c00039","title":"The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism","year":2023,"lang":"en","type":"article","venue":"ACS Bio & Med Chem Au","topic":"Cancer therapeutics and mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Biological and Environmental Research; National Institute of General Medical Sciences; Basic Energy Sciences; Canadian Light Source; Natural Sciences and Engineering Research Council of Canada; National Institute of Environmental Health Sciences; Canadian Institutes of Health Research; Office of Science; National Institutes of Health; U.S. Department of Energy; Alberta Innovates; Alberta Innovates - Health Solutions; SLAC National Accelerator Laboratory; University of Alberta","keywords":"Chemistry; Lactam; Stereochemistry; Microsome; Metabolic stability; Lipophilicity; Biochemistry; Cysteine; Metabolism; Enzyme; In vitro","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":[0.0001937217,0.0002558712,0.0001284595,0.0001092298,0.0001079082,0.0001626557,0.0001489407,0.0001823849,0.001315999],"category_scores_gemma":[0.000243751,0.0001053944,0.0001431865,0.0001178306,0.0001339184,0.0002568573,0.0001354251,0.0003388402,0.0001896637],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000150674,"about_ca_system_score_gemma":0.0001166052,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002539244,"about_ca_topic_score_gemma":0.0004246394,"domain_scores_codex":[0.9999056,0.00002053521,0.000006111224,0.00002380496,0.00002685112,0.00001720305],"domain_scores_gemma":[0.9998915,0.00002211616,0.00003749078,0.0000136957,0.00002192999,0.00001318009],"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":[0.0002768606,0.00001718073,0.0003471978,0.00005087827,0.00001112948,0.000062953,0.00003120322,0.0001437159,0.9955823,0.00007851675,0.00004433722,0.003353692],"study_design_scores_gemma":[0.000004341732,0.0002514195,0.001662132,0.000002335698,0.00001132585,0.00008758992,0.00001693761,0.0004045898,0.9962054,0.0000168353,0.001331021,0.000006055976],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9937862,0.001030977,0.00282491,0.00006071266,0.00001967179,0.00002011983,0.0002831492,0.00003501817,0.00193935],"genre_scores_gemma":[0.9922369,0.001018394,0.004076343,0.00004641862,0.000007665521,0.00002217445,0.0004500576,0.00002893042,0.002113174],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001315999,"threshold_uncertainty_score":0.004402518,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01595516736752363,"score_gpt":0.2427552697711188,"score_spread":0.2268001024035952,"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."}}