QSAR Studies of Pyrrole Derivatives Anti-HIV Drug using Three-dimensional Holographic Vector of Atomic Interaction Field
Xianfeng Wang · Journal of Analytical Science · 2008
A newly developed three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was used to describe the structure of anti-HIV drug-32 pyrrole derivatives.Quantitative structure-activity relationship(QSAR) between the 3D-HoVAIF parameters and activity of pyrrole analogous were generated by multiple linear regression(MLR) and partial least square regression(PLS) with variable screening by the stepwise multiple regression technique and statistics.The cumulative multiple correlation coefficient(R2cum),Leave-One-Out(LOO) Cross-Validated(CV) correlation coefficient(Q2cum) and standard deviation for the training set(SD) were R2cum=0.914,Q2cum=0.812,SD=0.236(MLR);R2cum=0.836;Q2cum=0.719;SD=0.314(PLS),respectively,which were all better than that in previous report(R2cum=0.667,Q2cum=0.581,SD=0.420).The results showed that the models had favorable stability and better prediction capabilities and 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.