Protein-small molecule compound docking method based on local template similarity

The invention provides a protein-small molecule compound docking method based on local template similarity, which comprises the following steps of: inputting a target protein and a target small molecule into an SE (3) isovariant network to predict and obtain a combined three-dimensional coordinate of the target protein and the target small molecule, and performing flexible sampling on the target protein and the target small molecule to obtain a sampling conformation; optimizing the initial conformation under the guidance of a joint energy function to obtain a protein-small molecule combined conformation, and extracting a compound local three-dimensional conformation from a protein-small molecule conformation sampling space to obtain a conformation set; clustering the local three-dimensional conformations of the compound in the conformation set to obtain a plurality of clustering centers, taking the three-dimensional conformations of the compound corresponding to the clustering centers as a protein-small molec