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Three Dimensional Quantitative Structure Activity Relationship of 
YANG Guo-chen, TONG Jian-bo, LIU Shu-ling
Abstract257)      PDF (2000KB)(287)      

The three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the structures of 1,2-diarylcyclopentenes analogous as cyclooxygenase-2 (COX-2) inhibitors. Quantitative structure-activity relationship (QSAR) between the 3D-HoVAIF parameters and activity of 1,2-diarylcyclopentenes analogous were generated by partial least square regression (PLS). The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficient of established PLS model, leave-one-out (LOO) cross-validation(CV), prediction values versus experimental ones of external samples were R2cum of 0.820, Q2cum of 0.734 and Q2ext of 0.749, respectively.The result shows that favorable stability and good prediction capability of the model indicated that 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.

2008, 21 (3): 32-37.