Molecular docking method and system based on conformation-dependent charges

The invention discloses a molecular docking method and system based on conformation-dependent charges, and the method comprises the steps: carrying out the structural optimization of a small molecule ligand, and carrying out the conformation search, so as to obtain a small molecule conformation; after structural optimization is carried out on the small molecule conformation, RESP charges of the stable conformation in vacuum are calculated; assigning RESP charges to the micromolecule conformation obtained after structure optimization to obtain ligand charges; the protein-ligand complex is subjected to molecular docking in an existing force field mode, and the obtained ligand charge is used in molecular docking. A plurality of sets of RESP charge parameters are obtained for each drug molecule according to different conformations through a drug small molecule conformation searching and charge fitting method, so that the precision of molecular docking is improved. 本发明公开一种基于构象依赖性电荷的分子对接方法及系统，包括：对小分子配体经结构优化后，进行构象搜索