2D-QSARs of 1-Alkoxymethyl-5-alkyl-6-naphthytmethyl Uracills as HEPT Analogues with Anti-HIV-1 Activity

作者：Yin Li Qin; Yang Xiao Mei; Yu Shi Wen; Yao Li Feng; Hu Dong Bao; Xie Xiao Guang^*

来源：Chinese Journal of Structural Chemistry, 2008, 27(12): 1519-1525.

• QSAR
• quantum chemical parameters
• stepwise multiple regression
• Cross-Validation methodology

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, r(A)(2) = 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 r(cv)(2) of 0.755 and r(pred)(2) of 0.759 were obtained, respectively.

• 出版日期2008
• 单位云南大学