BriefGPT.xyz
Nov, 2023
增强分子对接中配体姿态抽样
Enhancing Ligand Pose Sampling for Molecular Docking
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Patricia Suriana, Ron O. Dror
TL;DR
深度学习在分子对接中应用具有巨大潜力,本文通过改进候选配体结合姿势的采样协议,提高了采样准确性,特别是对于结合口袋形状变化较大的情况,同时提供了候选配体姿势数据集和GLOW与IVES的开源实现。
Abstract
deep learning
promises to dramatically improve
scoring functions
for
molecular docking
, leading to substantial advances in binding pose pr
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