15235 substances from DrugBank were screened through medicinal chemistry filter, obtained 8333 structures. These structures then underwent further screening using a 2D-QSAR classification model, resulting in 44 compounds that were identified as active. Next, these 44 compounds underwent molecular docking, resulting in the discovery of 3 compounds, including two medicines and one hit (PSI-697). The results of the virtual screening process were shown in Fig . In general, the results obtained from the molecular docking process showed that all three compounds in Fig electrostatic interactions with both Mg2+ ions. This is the first and highly important pharmacophore characteristic shared by all currently available INSTIs on the market. Additionally, all three selected conformations formed hydrogen bonds with the sidechain carbonyl group of Asp64, while fitting within the binding pocket between the two subunits of HIV integrase (matching the binding site of Bictegravir in the initial proteinligand complex with PDB ID 6PUW). Regarding PSI-697 (green) in Fig , the binding mode was similar to Bictegravir, but the docking score was more negative, with the figures being -17,14 kcal/mol and -11 kcal/mol, respectively. This could be explained by the hydrogen bonds with sidechain of Glu152, which was observed in complex of Bictegravir and protein. Moreover, the docking score of PSI-697 was also approximately equal to Elvitegravir (-17,32 kcal/mol). The HIV integrase inhibitory probability of PSI-697 from the QSAR model was also good, with the figure being around 69%. As a result, PSI-697 was the most promising candidate targeting HIV integrase for both inhibition and binding ability.