Electronic-structure informatics study on prediction and classification for agonist-antagonist targeting biogenic amine receptors

Extension of electronic descriptors

Abstract

Molecules which selectively interact with biogenic amine receptors are investigated by using the electronic-structure informatics method. Through molecular similarity search on the basis of electronic-structure calculations, classification of agonists and antagonists was carried out. In this presentation, we will introduce more electronic descriptors than those defined in our previous presentation.