Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches

Journal Title: Iranian Chemical Communication - Year 2017, Vol 5, Issue 1

Abstract

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.

Authors and Affiliations

Mehdi Nekoei

Keywords

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  • EP ID EP259741
  • DOI -
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How To Cite

Mehdi Nekoei (2017). Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches. Iranian Chemical Communication, 5(1), 79-98. https://europub.co.uk/articles/-A-259741