title: QSAR study of HCV NS5B polymerase inhibitors using the genetic algorithm-multiple linear regression (GA-MLR).
abstract: Quantitative structure-activity relationship (QSAR) study has been employed for predicting the inhibitory activities of the Hepatitis C virus (HCV) NS5B polymerase inhibitors . A data set consisted of 72 compounds was selected, and then different types of molecular descriptors were calculated. The whole data set was split into a training set (80 % of the dataset) and a test set (20 % of the dataset) using principle component analysis. The stepwise (SW) and the genetic algorithm (GA) techniques were used as variable selection tools. Multiple linear regression method was then used to linearly correlate the selected descriptors with inhibitory activities. Several validation technique including leave-one-out and leave-group-out cross-validation, Y-randomization method were used to evaluate the internal capability of the derived models. The external prediction ability of the derived models was further analyzed using modified r(2), concordance correlation coefficient values and Golbraikh and Tropsha acceptable model criteria's. Based on the derived results (GA-MLR), some new insights toward molecular structural requirements for obtaining better inhibitory activity were obtained.
authors.affiliation: Department of Chemistry, Dashtestan Branch, Islamic Azad University, Dashtestan, Iran.
authors.forename: Hamid
authors.initials: H
authors.lastname: Rafiei
authors.affiliation: Department of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran.
authors.forename: Marziyeh
authors.initials: M
authors.lastname: Khanzadeh
authors.affiliation: Department of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran.
authors.forename: Shahla
authors.initials: S
authors.lastname: Mozaffari
authors.affiliation: Department of Chemistry, Dashtestan Branch, Islamic Azad University, Dashtestan, Iran.
authors.forename: Mohammad Hassan
authors.initials: MH
authors.lastname: Bostanifar
authors.affiliation: Department of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran.
authors.forename: Zhila Mohajeri
authors.initials: ZM
authors.lastname: Avval
authors.affiliation: Laboratory of Analytical Chemistry, Department of Chemistry, University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.
authors.forename: Reza
authors.initials: R
authors.lastname: Aalizadeh
authors.affiliation: Department of Chemistry, Payame Noor University (PNU), P. O. Box 19395-3697, Tehran, Iran.
authors.forename: Eslam
authors.initials: E
authors.lastname: Pourbasheer
keywords: HCV; QSAR; genetic algorithms; multiple linear regression