quantitative structure-activity relationship (qsar) study of ccr2b receptor inhibitors using sw-mlr and ga-mlr approaches

in this paper, the quantitative structure activity-relationship (qsar) of the ccr2b receptor inhibitors was scrutinized. firstly, the molecular descriptors were calculated using the dragon package. then, the stepwise multiple linear regressions (sw-mlr) and the genetic algorithm multiple linear regressions (ga-mlr) variable selection methods were subsequently employed to select and implement the prominent descriptors having the most significant contributions to the activities of the molecules. a combined data set including numerical values of inhibition activity data (ic50) of 103 ccr2b receptor derivatives was adopted for our simulations. this study revealed that both sw-mlr and ga-mlr methods consisted of six molecular descriptors. the adopted descriptors belong to topological, charge, rdf and atom-centered fragments classes. a comparison of results by the two methodologies indicated the superiority of ga-mlr over the sw-mlr method. the authenticity of the proposed model (ga-mlr) was further confirmed using the cross-validation, validation through an external test set and y-randomization.