QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors

Abstract

The random sampling analysis on molecular surface (RASMS) method is applied to study quantitative structure activity relationships (QSARs) modeled by multiple linear regression for dihydroalkoxybenzyloxopyrimidines (DABO) derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors. The correlation coefficients (R²_cum) and cross-validation correlation coefficients (Q²_CV) obtained by the models are 0.852 and 0.755 for 74 DABO derivatives. Satisfactory results show that information about the biological activity can be systemically expressed by the RASMS method that can be a useful structural expression methodology for the study of QSAR of the DABO derivatives.