{"id":"W4416599316","doi":"10.1021/acs.jmedchem.5c02284","title":"Design, Synthesis, and Biological Evaluation of Mono- and Diamino-Substituted Squaramide Derivatives as Potent Inhibitors of Mycobacterial Adenosine Triphosphate (ATP) Synthase","year":2025,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"ATP Synthase and ATPases Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Hospital for Sick Children","funders":"Canadian Institutes of Health Research; Weill Cornell Medical College; Hospital for Sick Children; Universität des Saarlandes; Leibniz-Gemeinschaft; Canada Research Chairs; University of Toronto; Deutsche Forschungsgemeinschaft; Deutsches Zentrum für Infektionsforschung; Bill and Melinda Gates Foundation","keywords":"Squaric acid; Squaramide; ATP synthase; Adenosine triphosphate; Enzyme; Glycosyltransferase; Microsome; Bedaquiline","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":[0.001200602,0.0001536521,0.0003795608,0.00006293948,0.00004134145,0.000009822512,0.0001392319,0.0001935486,0.00003658647],"category_scores_gemma":[0.002325654,0.0001159599,0.00007680251,0.0001077521,0.0003917892,0.00001038673,0.00008224881,0.0001549464,1.14293e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000280985,"about_ca_system_score_gemma":0.0003734035,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000108104,"about_ca_topic_score_gemma":2.791517e-7,"domain_scores_codex":[0.9985208,0.0001577494,0.0005659545,0.0001950848,0.0004071654,0.0001532321],"domain_scores_gemma":[0.9986954,0.0001886258,0.0004111786,0.0001387681,0.0004462716,0.0001197006],"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":[0.001457336,0.0001300084,0.001735769,0.0001659117,0.0001810438,0.00001653677,0.00004946034,0.00002638745,0.9849542,0.000002832732,0.0001130095,0.01116754],"study_design_scores_gemma":[0.001540408,0.0003940247,0.00426314,0.0004611849,0.0002002133,0.00005442605,0.0003439046,0.0001331663,0.9922956,0.00007089051,0.0001503261,0.00009268938],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9876608,0.01080318,0.0009573979,0.0002515278,0.0000789164,0.0001437616,0.00001102925,0.000001840309,0.00009152529],"genre_scores_gemma":[0.9974061,0.001983918,0.000357265,0.00002086142,0.0001897684,0.000007268741,0.00001026734,0.000006800461,0.00001770435],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01107485,"threshold_uncertainty_score":0.4728709,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02852877821484142,"score_gpt":0.3178511131821136,"score_spread":0.2893223349672722,"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."}}