2D-QSAR study of fullerene nanostructure derivatives as potent HIV-1 protease inhibitors

For the aim of finding any correlation and predicting the activity of 49 fullerene derivatives, a number of 512 descriptors were calculated and three QSAR models were developed against HIV-protease activity. The van der Waals volumes and ionization/electronegativity features mainly have an effective role in predicting activity of fullerene compounds.281