QSAR STUDIES OF HEPT DERIVATIVES AS ANTI-HIV DRUGS USING THE RASMS METHOD
J. Tong, X. Zhao, L. Zhong, J. Chang
Shaanxi University of Science and Technology, Xi'an, P. R. China
Keywords: random sampling analysis on molecular surface (RASMS), HEPT derivatives, quantitative structure activity relationship (QSAR), multiple linear regression (MLR)
Abstract
Random sampling analysis on the molecular surface (RASMS) is used to describe the chemical structures of 35 HEPT derivatives as anti-HIV drugs. Here a quantitative structure activity relationship (QSAR) model is built by multiple linear regression (MLR). The estimation stability and prediction ability of the model are strictly analyzed by both internal and external validations. The correlation coefficients of the established MLR model, leave-one-out (LOO) cross-validation, and predicted values versus experimental ones of external samples were
r
2 = 0.851, = 0.746, and
r
2(test) = 0.815 respectively. The satisfactory results show that RASMS can express the information related to the biological activity of HEPT derivatives.
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