Molecular interactions including protein-protein, enzyme-substrate, protein-nucleic acid, drugprotein, play important roles in many essential biological processes, such as signal transduction, cell regulation, gene expression control, enzyme inhibition, antibody-antigen recognition. And these interactions very often lead to the formation of stable protein-protein or protein-ligand complexes that are necessary to perform their biological functions. . The tertiary structure of proteins is necessary to understand the binding mode and affinity between interacting molecules, and it is often difficult and expensive to obtain complex structures by experimental methods, such as X-ray crystallography or NMR. So, docking computation is considered an important approach for understanding the protein-protein or protein-ligand interactions , and the protein structures determined by structure databases such as Protein Data. Bank (PDB) and Worldwide Protein Data Bank (wwPDB) have over 88000 protein structures. Molecular docking is a widely used computer simulation procedure to predict the conformation of a receptor-ligand complex, and the accurate prediction of the binding modes between the ligand and protein is of fundamental importance in modern structure-based drug design. where the receptor is usually a protein or a nucleic acid molecule and the ligand is either a small molecule or another protein, the most important application of docking software is the virtual screening, in which the most interesting and promising molecules are selected from an existing database for further research.