8979 molecules inhibiting HIV-1 integrase were collected from the ChEMBL 33 database. Biological activity standardization was performed, including target organism being "Human immunodeficiency virus 1", assay type being "B type", and "IC50" value in measurement unit columns, followed by canonicalizing SMILES structures. Upon completion of these stages, 2834 compounds remained in the dataset for building the model. Besides, 15235 structures collected from the DrugBank database were prepared for virtual screening, with repurposing and repositioning strategies.