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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
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Authors Affiliations
  1. 1. Department of Medical Nanotechnology, School of Advanced Medical Technologies, Tehran University of Medical Sciences, Tehran, Iran
  2. 2. Department of Medicinal Chemistry, Faculty of Pharmacy, Kermanshah University of Medical Sciences, Kermanshah, Iran
  3. 3. Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences, 81746-73461, Isfahan, Iran
  4. 4. Research and Development Center, Kimia Gharb Gostar Industrial Company, Kermanshah, Iran

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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