"Reaction-Based Enumeration, Active Learning, and Free Energy Calculations ..."

Kyle D. Konze et al. (2019)

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DOI: 10.1021/ACS.JCIM.9B00367

access: closed

type: Journal Article

metadata version: 2021-06-01

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Kyle D. Konze, Pieter H. Bos, Markus K. Dahlgren, Karl Leswing, Ivan Tubert-Brohman, Andrea Bortolato, Braxton Robbason, Robert Abel, Sathesh Bhat:
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. J. Chem. Inf. Model. 59(9): 3782-3793 (2019)

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