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
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DOI: 10.1021/acs.jcim.9b00367
Abstract: The hit-to-lead and lead optimization processes usually involve the design, synthesis, and profiling of thousands of analogs prior to clinical candidate nomination. A hit finding campaign may begin with a virtual screen that explores millions… read more here.
Keywords: active learning; cyclin dependent; chemical space; dependent kinase ... See more keywords