标题: Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Us... [打印本页] 作者Author: captain 时间: 2019-11-13 09:05 标题: Practical High-Quality Electrostatic Potential Surfaces for Drug Discovery Us... https://pubs.acs.org/doi/10.1021/acs.jmedchem.9b01129
Here, we present a graph convolutional deep neural network (DNN) model, trained on ESP surfaces derived from high quality QM calculations, that generates ESP surfaces for ligands in a fraction of a second.