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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.

Kyle D. KonzePieter H. BosMarkus K. DahlgrenKarl LeswingIvan Tubert-BrohmanAndrea BortolatoBraxton RobbasonRobert AbelSathesh Bhat
Published in: J. Chem. Inf. Model. (2019)
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