Efficient Exploration of Chemical Space with Docking and Deep Learning
Yang Ying(University of California, San Francisco), Steven V. Jerome(Schrodinger (United States)), Kun Yao(Central South University of Forestry and Technology), Karl Leswing(Schrodinger (United States)), Robert Abel(Schrodinger (United States)), Brian K. Shoichet(University of California, San Francisco), Matthew P. Repasky(Schrodinger (United States))
Cited by 400
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