Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors

► The bioactivities of non-peptide HIV-1 protease inhibitors were accurately modeled by MIA-QSAR. ► Docking studies revealed the important interactions between ligand and enzyme. ► Preliminary ADME evaluation was performed for selected compounds and new molecules. ► Novel congeners with improved bioactivities and ADME parameters were proposed.