title: Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods.
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 supreme model.
authors.affiliation: Department of Medical Nanotechnology, School of Advanced Medical Technologies, Tehran University of Medical Sciences, Tehran, Iran.
authors.forename: Elham
authors.initials: E
authors.lastname: Arkan
authors.forename: Mohsen
authors.initials: M
authors.lastname: Shahlaei
authors.forename: Alireza
authors.initials: A
authors.lastname: Pourhossein
authors.forename: Kambiz
authors.initials: K
authors.lastname: Fakhri
authors.forename: Afshin
authors.initials: A
authors.lastname: Fassihi
mesh_terms: D048088:Informatics; D016018:Least-Squares Analysis; D016014:Linear Models; D015999:Multivariate Analysis; D016571:Neural Networks, Computer; D017711:Nonlinear Dynamics; D011720:Pyrazoles / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D054390:Receptors, CCR2 / Q000037:antagonists & inhibitors*
chemical_list: D011720:Pyrazoles; D054390:Receptors, CCR2