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The arduous path from hit discovery through lead optimization and preclinical candidate selection necessitates the evolution of a plethora of molecular properties. In this study, we focus on the hit discovery phase while beginning to address multiple criteria critical to the development of novel therapeutics to treat\n                  <jats:italic>Mycobacterium tuberculosis<\/jats:italic>\n                  infection. We develop a hybrid structure- and ligand-based pipeline for nominating diverse inhibitors targeting the \u03b2-ketoacyl synthase KasA by employing a Bayesian optimization-guided docking method and an ensemble model for compound nominations based on machine learning models for\n                  <jats:italic>in vitro<\/jats:italic>\n                  antibacterial efficacy, as characterized by minimum inhibitory concentration (MIC), and mouse pharmacokinetic (PK) plasma exposure. The application of our pipeline to the Enamine HTS library of 2.1M molecules resulted in the selection of 93 compounds, the experimental validation of which revealed exceptional PK (41%) and MIC (19%) success rates. Twelve compounds meet hit-like criteria in terms of MIC and PK profile and represent promising seeds for future drug discovery programs.\n                <\/jats:p>","DOI":"10.1101\/2025.02.03.636334","type":"posted-content","created":{"date-parts":[[2025,2,4]],"date-time":"2025-02-04T23:05:48Z","timestamp":1738710348000},"source":"Crossref","is-referenced-by-count":3,"title":["Identification of Antituberculars with Favorable Potency and Pharmacokinetics through Structure-Based and Ligand-Based Modeling"],"prefix":"10.64898","author":[{"given":"Vedang","family":"Warapande","sequence":"first","affiliation":[{"name":"Department of Pharmacology, Physiology, and Neuroscience, Rutgers University \u2013 New Jersey Medical School, Newark, New Jersey, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fanwang","family":"Meng","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 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