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(University of North Carolina at Chapel Hill), Sathesh Bhat(Schrodinger (United States)), Pieter H. Bos(Schrodinger (United States)), Andrea Bortolato(Schrodinger (United States)), Ivan Tubert‐Brohman(Schrodinger (United States)), Markus K. Dahlgren(Schrodinger (United States)), Karl Leswing(Schrodinger (United States)), Braxton Robbason(Schrodinger (United States)), Robert Abel(Schrodinger (United States))
Cited by 142
Related Papers
Comparison of multiple Amber force fields and development of improved protein backbone parameters
|Proteins Structure Function and Bioinformatics|2006|7.1k
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
|Journal of Chemical Theory and Computation|2015|3.1k
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
|Journal of Chemical Theory and Computation|2021|1.9k
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
|Journal of the American Chemical Society|2015|1.4k
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
|Journal of Chemical Theory and Computation|2019|1.3k