Development of methodology to clarify relationship between 3D-chemical structure and biological function

Abstract

In the present study, we examined relationships between chemical structures and biological functions. Initially we have extracted 17,717 pairs in the level of 95%-structure similarity pairs based on COMPLIG algorithm from 50,037 metabolites. Secondly we classified metabolites by graph clustering algorithm (DPClus) using 17,717 pairs and obtained significant relationships between chemical structures and biological activities.