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Accelerating drug target inhibitor discovery with a deep generative foundation model.
Chenthamarakshan V, Hoffman SC, Owen CD, Lukacik P, Strain-Damerell C, Fearon D, Malla TR, Tumber A, Schofield CJ, Duyvesteyn HME, Dejnirattisai W, Carrique L, Walter TS, Screaton GR, Matviiuk T, Mojsilovic A, Crain J, Walsh MA, Stuart DI, Das P. Chenthamarakshan V, et al. Sci Adv. 2023 Jun 23;9(25):eadg7865. doi: 10.1126/sciadv.adg7865. Epub 2023 Jun 21. Sci Adv. 2023. PMID: 37343087 Free PMC article.
Author Correction: Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.
Das P, Sercu T, Wadhawan K, Padhi I, Gehrmann S, Cipcigan F, Chenthamarakshan V, Strobelt H, Dos Santos C, Chen PY, Yang YY, Tan JPK, Hedrick J, Crain J, Mojsilovic A. Das P, et al. Among authors: chenthamarakshan v. Nat Biomed Eng. 2021 Aug;5(8):942. doi: 10.1038/s41551-021-00771-4. Nat Biomed Eng. 2021. PMID: 34183803 No abstract available.
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.
Scantlebury J, Vost L, Carbery A, Hadfield TE, Turnbull OM, Brown N, Chenthamarakshan V, Das P, Grosjean H, von Delft F, Deane CM. Scantlebury J, et al. Among authors: chenthamarakshan v. J Chem Inf Model. 2023 May 22;63(10):2960-2974. doi: 10.1021/acs.jcim.3c00322. Epub 2023 May 11. J Chem Inf Model. 2023. PMID: 37166179 Free PMC article.
14 results