In this study, the structure of HIV Integrase was retrieved from the Protein Data Bank (PDB ID: 6PUW) , and underwent the standardization step, including missing residues restoration, local energy minimization. Then, MGLTools was utilized to add hydrogens atom to structure, including both polar hydrogens and non-polar hydrogens, as well as the Gasteiger charges. Finally, the gridbox was defined as a cube of 60 × 60 × 60 grid points, with coordinates x = 143.399 Å, y = 159.402 Å, and z = 177.382 Å.