Identification of Antituberculars with Favorable Potency and Pharmacokinetics through Structure-Based and Ligand-Based Modeling
Vedang Warapande, Fanwang Meng, Alexandra Bozan, David Graff, Jenna C. Fromer, Khadija Mughal, Faheem K. Mohideen, Shivangi Shivangi, Sindhuja Paruchuri, Melanie L. Johnston, Pankaj Sharma, Timothy R. Crea, Rudraraju Srilakshmi Reshma, Amir George, Camilla Folvar, , Joel S. Freundlich
The paper develops a hybrid modeling pipeline to identify antitubercular compounds with favorable potency and pharmacokinetics, resulting in 12 promising candidates from a large compound library.
bioRxiv · Feb 3, 2025 · PreprintMicrobiology