Application of genetic algorithm - multiple linear regressions to predict the activity of RSK inhibitors

Abstract

This paper deals with developing a linear quantitative structure-activity relationship (QSAR) model for predicting the RSK inhibition activity of some new compounds. A dataset consisting of 62 pyrazino [1,2-α] indole, diazepino [1,2-α] indole, and imidazole derivatives with known inhibitory activities was used. Multiple linear regressions (MLR) technique combined with the stepwise (SW) and the genetic algorithm (GA) methods as variable selection tools was employed. For more checking stability, robustness and predictability of the proposed models, internal and external validation techniques were used. Comparison of the results obtained, indicate that the GA-MLR model is superior to the SW-MLR model and that it isapplicable for designing novel RSK inhibitors.

Keywords

• QSAR
• genetic algorithms
• multiple linear regression
• RSK inhibitors