KNApSAcK Family DB: Secondary Metabolite DB towards similarity search of chemical structure

Abstract

We have developed a database focused on secondary metabolites designated as KNApSAcK family DB. It comprises 51,086 secondary metabolites and 114,238 species-metabolite relationships. In the present study, we report a similarity search in chemical structure in KNApSAcK Core DB. The similarity search algorithm has developed by Shirai and colleagues. In this algorithm COMPLIG, a targeted compound and a retrieved compound are compared in 3 dimensional structure similarity and finally a ratio the number of common bonds and atoms over the numbers of bonds and atoms in smaller molecule in the two compounds. The similarity search makes it possible to obtain information of candidate activities via chemical structure level.