{"id":"W4403878972","doi":"10.1021/acs.jmedchem.4c01594","title":"Rational Exploration of 2,4-Diaminopyrimidines as DHFR Inhibitors Active against <i>Mycobacterium abscessus</i> and <i>Mycobacterium avium</i>, Two Emerging Human Pathogens","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Mycobacterium research and diagnosis","field":"Medicine","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University; McGill University Health Centre","funders":"National Institute of General Medical Sciences; Office of Science; Genentech; Empresa Brasileira de Pesquisa e Inovação Industrial; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Wellcome Trust; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Ontario Genomics Institute; European Federation of Pharmaceutical Industries and Associations; Structural Genomics Consortium; Merck KGaA; National Institutes of Health; U.S. Department of Health and Human Services; Ontario Genomics; Fundação de Amparo à Pesquisa do Estado de São Paulo; Genome Canada; Brookhaven National Laboratory; U.S. Department of Energy; McGill University; National Institute of Allergy and Infectious Diseases; Universidade Estadual de Campinas; Bayer; Pfizer","keywords":"Mycobacterium abscessus; Mycobacterium; Chemistry; Microbiology; Mycobacterium avium complex; Mycobacterium tuberculosis; Bacteria; Tuberculosis; Biology; Medicine; 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":[0.0002625868,0.0005446502,0.0004555683,0.0003295772,0.0001879174,0.0003328977,0.0004643259,0.0003043462,0.001184927],"category_scores_gemma":[0.0002260603,0.0002195641,0.0002739634,0.0002270256,0.0002325032,0.000344342,0.0003354083,0.0004920794,0.0003615796],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002822129,"about_ca_system_score_gemma":0.0004590708,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003927849,"about_ca_topic_score_gemma":0.001523813,"domain_scores_codex":[0.9999007,0.00002570831,0.000006408508,0.00001752748,0.00002482402,0.00002483619],"domain_scores_gemma":[0.9999502,0.000009591425,0.00001303031,0.000004522854,0.00001113205,0.00001162793],"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":[0.001023642,0.001214731,0.001066426,0.001605407,0.0001063328,0.001739821,0.000252987,0.01967859,0.8936872,0.007810363,0.002316268,0.06949832],"study_design_scores_gemma":[0.001773791,0.02093081,0.003519136,0.0003398448,0.0002529604,0.002788327,0.0002466781,0.03348112,0.8473452,0.003377577,0.08582379,0.0001207737],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.923538,0.02600234,0.0266255,0.001056149,0.0002042543,0.0009586299,0.001147668,0.0003279735,0.02013959],"genre_scores_gemma":[0.9566793,0.01693574,0.02125244,0.000298793,0.00004066906,0.000169891,0.000707513,0.00002949383,0.003886065],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001184927,"threshold_uncertainty_score":0.003964007,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0212750353944559,"score_gpt":0.3203715611384206,"score_spread":0.2990965257439647,"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."}}