TL;DR使用深度学习模型来考虑受体的灵活性,以预测 van der Waals 能量,提高小分子配体姿势预测结果。
Abstract
Most widely used ligand docking methods assume a rigid protein structure.
This leads to problems when the structure of the target protein deforms upon
ligand binding. In particular, the ligand's true binding pose