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. - Kyle D. Konze; Pieter H. Bos; Markus K. Dahlgren; Karl Leswing; Ivan Tubert-Brohman; Andrea Bortolato; Braxton Robbason; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2019)