Electronic-structure informatics study on biogenic amine receptors controlling insect feeding behavior

Abstract

It has been clarified that biogenic amine receptors can be target molecules for the development of new pesticides because they have been known to control feeding behavior of insects. In this study, 17 types of parameters obtained from the electronic state calculation are taken into account as electronic descriptors of molecules. By using these descriptors, we create a regression model that explains or predicts experimental values representing biological activity. We showed that there is a good correlation between the experimental and predicted values by the regression model.: the coefficient ofdetermination is 0.737. Explanatory variables giving a major influence on the model are found to be the descriptors representing the solvation energy and molecular volume.