"Combining Cloud-Based Free-Energy Calculations, Synthetically Aware ..."

Phani Ghanakota et al. (2020)

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DOI: 10.1021/ACS.JCIM.0C00120

access: closed

type: Journal Article

metadata version: 2021-09-01

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Phani Ghanakota, Pieter H. Bos, Kyle D. Konze, Joshua Staker, Gabriel Marques, Kyle Marshall, Karl Leswing, Robert Abel, Sathesh Bhat:
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization. J. Chem. Inf. Model. 60(9): 4311-4325 (2020)

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