{"id":"W4378363830","doi":"10.1021/acs.jmedchem.3c00398","title":"Investigation into the Mechanism of Action of the Tuberculosis Drug Candidate SQ109 and Its Metabolites and Analogues in Mycobacteria","year":2023,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Bioactive Compounds and Antitumor Agents","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"National Institute of Allergy and Infectious Diseases; Canadian Institutes of Health Research; University of Illinois at Urbana-Champaign; National Institutes of Health; Science Foundation Ireland","keywords":"Mycobacterium smegmatis; Mycobacterium tuberculosis; Chemistry; Mechanism of action; Growth inhibition; Metabolite; Biochemistry; Phosphatase; Mycobacterium; Bedaquiline; Enzyme; Cell growth; IC50; Biosynthesis; Tuberculosis; Bacteria; Microbiology; In vitro; Biology; Genetics","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":[0.0001931971,0.0002169098,0.0004550827,0.0001331939,0.00008398027,0.000204055,0.0001819747,0.0003073868,0.001176363],"category_scores_gemma":[0.0002179503,0.0001106828,0.0003131868,0.000139336,0.0001869919,0.0002517541,0.000154227,0.0003803462,0.0003570149],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001181821,"about_ca_system_score_gemma":0.0001688716,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002674958,"about_ca_topic_score_gemma":0.0003409292,"domain_scores_codex":[0.9999051,0.00002906084,0.000009882221,0.00001690751,0.00002470265,0.00001436009],"domain_scores_gemma":[0.9998952,0.00002465274,0.0000215789,0.00001578405,0.00002373883,0.00001909478],"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":[0.0003050775,0.00004847228,0.0004452559,0.00008389665,0.00000908484,0.0001339563,0.00001430822,0.0002276777,0.9957599,0.00006233861,0.00002120256,0.002888751],"study_design_scores_gemma":[0.00008388705,0.007900639,0.005424379,0.00001260266,0.000045256,0.000724507,0.00005826068,0.001174508,0.9819933,0.00007649972,0.002496746,0.000009385863],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9935246,0.003356848,0.001422444,0.0001065854,0.00002200419,0.00006245253,0.0002218744,0.00003882039,0.001244364],"genre_scores_gemma":[0.9953595,0.00148854,0.001802037,0.00005033932,0.000009250791,0.00002233249,0.0002896969,0.000008788653,0.0009694546],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001176363,"threshold_uncertainty_score":0.003935277,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07899831562065666,"score_gpt":0.3789371423686985,"score_spread":0.2999388267480418,"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."}}