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摘要
The molecular docking by LigandFit docking of Discovery Studios 2.5 was employed to the three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of biphenyl carboxylic acid MMP3 inhibitors. A significant correlation coefficient was obtained between dock scores and biological activities. Based on the optimal docking conformations, 3D-HoVAIF was employed to the QSAR studies of 51 biphenyl carboxylic acid MMP-3 inhibitors. R-2 and Q_cv(2) (leave-one-out, LOO) of the optimal 3D-HoVAIF-PLS model were 0.873 and 0.841 respectively. The conclusions obtained from the PLS analysis were in agreement with the docking results.
