Chemical Structural Characterization and Design of Influenza Neuraminidase Inhibitors Using Three-dimensional Holographicvector of Atomic Interaction Field Through Quantitative Structure-Activity Relationship Studies
To study the quantitative structure-activity relationship(QSAR)of 100 influenza neuraminidase inhibitors,the methods of three-dimensional holographicvector of atomic interaction field(3D-HoVAIF)was used to describe the chemical structure of influenza neuraminidase inhibitors.After the structural characterization,the descriptors obtained were screened by least square regression(PLS).It was found that the obtained model with the cumulative multiple correlation coefficient(R2cum),cumulative cross-validated(Q2cum)and standard error of estimation(SD)were R2cum = 0.805,Q2cum = 0.657 and SD=0.936 respectively.The result showed the model had favorable stability and good prediction capability.It has been used for predicting the 23 drugs from the published neport as well as 32 compounds designed from our lab..The 3D-HoVAIF was applicable to the molecular structural charac-terization and biologicalactivity prediction.