{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002169398,0.0003255333,0.0002272508,0.0001465953,0.00009516612,0.0001755464,0.0003943756,0.0002276683,0.001522945],"category_scores_gemma":[0.0001691652,0.0001406815,0.000209502,0.0001484241,0.0001428231,0.0002457059,0.0001627538,0.0003151973,0.0003770014],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001984499,"about_ca_system_score_gemma":0.000213177,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002935816,"about_ca_topic_score_gemma":0.0007684936,"domain_scores_codex":[0.9999206,0.00002029537,0.00001093538,0.00001402394,0.00001992477,0.00001416753],"domain_scores_gemma":[0.9999158,0.000009813768,0.0000214056,0.000008132113,0.00001918282,0.00002562134],"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":[0.0002780856,0.0001361782,0.0001243595,0.0001222136,0.00001378545,0.0001301623,0.00002811274,0.0009602383,0.9901435,0.0003319778,0.0000711345,0.007660274],"study_design_scores_gemma":[0.0002070972,0.006782625,0.001244958,0.00001352164,0.00004538237,0.0003066126,0.00002788227,0.001533274,0.9837931,0.00009202784,0.00593524,0.00001829504],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9836573,0.002936364,0.007782998,0.000116423,0.00004396506,0.0004638124,0.0004462397,0.00007867238,0.004474268],"genre_scores_gemma":[0.9815571,0.002822834,0.01167205,0.00005414999,0.00001966303,0.0001339883,0.0006505803,0.00001954025,0.003070166],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001522945,"threshold_uncertainty_score":0.005094826,"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."}}