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Validated Qsar Analysis of Some Diaryl Substituted Pyrazoles As Ccr2 Inhibitors by Various Linear and Nonlinear Multivariate Chemometrics Methods Publisher Pubmed



Arkan E1 ; Shahlaei M2, 3 ; Pourhossein A4 ; Fakhri K4 ; Fassihi A3
Authors

Source: European Journal of Medicinal Chemistry Published:2010


Abstract

Quantitative relationships between structures of 26 diaryl substituted pyrazoles as CCR2 inhibitors and their activities were investigated by four linear and nonlinear methods namely MLR,PLS,GRNN and LS-SVM. The obtained models were able to describe about 83%,87%,86%,and 0.91% of the variance in the experimental activity of molecules in training set,respectively. The accuracy and predictability of the proposed models were illustrated using various evaluation techniques. Some of them were: cross-validation,validation through an external test set,and Y-randomization. Furthermore,various criteria suggested by Tropsha and Roy were applied for evaluation of predictability of developed models. A comparison between the four different developed methods indicates that LS-SVM can be preferred as. © 2010 Elsevier Masson SAS. All rights reserved.
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