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Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.
Ghanakota P, Bos PH, Konze KD, Staker J, Marques G, Marshall K, Leswing K, Abel R, Bhat S. Ghanakota P, et al. Among authors: staker j. J Chem Inf Model. 2020 Sep 28;60(9):4311-4325. doi: 10.1021/acs.jcim.0c00120. Epub 2020 Jun 19. J Chem Inf Model. 2020. PMID: 32484669
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