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The two-dimensional Quantitative Structure-Activity Relationship(2D-QSAR) models have been developed to estimate and predict the inhibitory activities of a series of HEPT analogues against HIV-1 by using quantum chemical parameters and physicochemical parameters.The best model of three parameters yields r = 0.908,r2A = 0.800 and s = 0.467 based on stepwise multiple regression(SMR) method.The stability of the model has been verified by t-test,and the results show that the model has perfect robustness.The predictive power of QSAR models has been tested by Leave-One-Out(LOO) and Leave-Group(regularly random set)-Out(LGO) procedure Cross-Validation methodology.The r2CV of 0.755 and r2pred of 0.759 were obtained,respectively.
The two-dimensional Quantitative Structure-Activity Relationship (2D-QSAR) models have been developed to estimate and predict the inhibitory activities of a series of HEPT analogues against HIV-1 by using quantum chemical parameters and physicochemical parameters. Best model of three parameters yields r = 0.908, r2A = 0.800 and s = 0.467 based on stepwise multiple regression (SMR) method. stability of the model has been verified by t-test, and the results show that the model has perfect robustness.The predictive power of QSAR models have been tested by Leave-One-Out (LOO) and Leave-Group (regularly random set) -Out (LGO) procedure Cross-Validation methodology.The r2CV of 0.755 and r2pred of 0.759 were obtained, respectively.