{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009261061,0.00008117771,0.0002031615,0.00004903336,0.00006764047,0.000004996916,0.0001241296,0.00007812188,0.00003636377],"category_scores_gemma":[0.0001181024,0.00004648035,0.00004253602,0.0002061527,0.0001947525,0.00007125606,0.00005644445,0.0003675102,2.184784e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001902084,"about_ca_system_score_gemma":0.00006228408,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004951598,"about_ca_topic_score_gemma":0.00002352695,"domain_scores_codex":[0.9992064,0.0001499574,0.0003176808,0.0000741259,0.0001585826,0.00009329453],"domain_scores_gemma":[0.9992562,0.0001708716,0.0003552685,0.00005376617,0.00009850162,0.00006536881],"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":[0.00009114874,0.00001797468,0.02882063,0.0002005473,0.00009143594,0.000005656561,0.001835674,0.000003401298,0.9677678,0.00007381142,0.0002388809,0.0008530435],"study_design_scores_gemma":[0.0006151358,0.00002753428,0.06533737,0.0001247398,0.0001662776,0.0000541413,0.001458453,0.0003498812,0.9298927,0.001468687,0.0004615122,0.00004353111],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9958271,0.001591922,0.000001044432,0.002188041,0.0002782323,0.00005366766,0.000009910777,0.000002428129,0.00004769743],"genre_scores_gemma":[0.9966689,0.002992536,0.000009905638,0.0001320574,0.0001263781,0.000001478159,0.000002759943,0.000004074919,0.00006186184],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03787506,"threshold_uncertainty_score":0.1895414,"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."}}