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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
Konze, Kyle, Bos, Pieter H., Dahlgren, Markus K., Leswing, Karl, Brohman, Ivan Tubert, Bortolato, Andrea, Robbason, Braxton, Abel, Robert, Bhat, SatheshLanguage:
english
Journal:
Journal of Chemical Information and Modeling
DOI:
10.1021/acs.jcim.9b00367
Date:
August, 2019
File:
PDF, 6.04 MB
english, 2019