{"id":"W4200331451","doi":"10.1021/acs.jmedchem.1c01586","title":"Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target","year":2021,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Tuberculosis Research and Epidemiology","field":"Medicine","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; McGill University Health Centre","funders":"Argonne National Laboratory; National Institutes of Health; Wellcome Trust; Wellcome; Welch Foundation; Biological and Environmental Research; National Institute of Allergy and Infectious Diseases; Bill and Melinda Gates Foundation; Colorado State University; U.S. Department of Energy","keywords":"hERG; Benzofuran; Pharmacology; Mycobacterium tuberculosis; Chemistry; Cardiotoxicity; In vivo; Tuberculosis; Drug discovery; Computational biology; Medicine; Biochemistry; Potassium channel; Biology; Biotechnology; Toxicity; Stereochemistry; Internal medicine","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0003734478,0.0006208198,0.0003725036,0.0004493306,0.0002162492,0.0003016047,0.0002769946,0.000238348,0.002819902],"category_scores_gemma":[0.0003141692,0.0001502937,0.000344113,0.0003247345,0.0002189624,0.0003111784,0.0002613961,0.0006737977,0.0006141982],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002719948,"about_ca_system_score_gemma":0.0005514848,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004179089,"about_ca_topic_score_gemma":0.001322087,"domain_scores_codex":[0.9998384,0.00003301351,0.00001562898,0.00003300092,0.0000461577,0.00003381949],"domain_scores_gemma":[0.9998783,0.00001391562,0.00003719938,0.00001203552,0.00002994824,0.00002862225],"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":[0.0009105172,0.000667649,0.000729339,0.0003681799,0.00003852787,0.0003174838,0.00007425222,0.002629398,0.9593151,0.0005353888,0.0004908976,0.03392332],"study_design_scores_gemma":[0.000390499,0.01673523,0.003121462,0.00006809773,0.0001326663,0.0006767275,0.00006778466,0.001568957,0.9541901,0.000273353,0.02273789,0.0000372862],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9752407,0.005668123,0.008245762,0.0003535203,0.0001184481,0.0008342947,0.001418318,0.000149456,0.007971411],"genre_scores_gemma":[0.9749616,0.005754081,0.01198179,0.0001883762,0.00003938558,0.0002712005,0.001010218,0.00005820606,0.005735084],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002819902,"threshold_uncertainty_score":0.009433508,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1463350897578164,"score_gpt":0.4470854699100193,"score_spread":0.3007503801522029,"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."}}