QSAR Studies of Cyclohexene Influenza Neuraminidase Inhibitors
Limin Liao · Journal of Neijiang Normal University · 2009
The three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was adopted to describe the chemical structure of 34 influenza neuraminidase inhibitors used as anti bird-flu drugs.After the structural characterization,the descriptors obtained were screened by stepwise multiple regression(SMR).The QSAR models are built by MLR with the correlation coefficients(R) and the Cross-Validation correlation coefficient(R_CV) of molecular modeling being 0.947and 0.912.While the Cross-validation of the models,which contain selected vectors,are performed by Leave-One-Out procedure(LOO),with the standard deviation(SD) and SD_CV being 0.466 and 0.536,respectively.The result showed that the model had excellent stability and good prediction capability and the 3D-HoVAIF was worth popuparizing in the molecular structural characterization and biological activity prediction.