A graph-based local similarity measure of chemical structure and its application to the network-based structure-activity relationship analysis.

Abstract

Even if the set of compounds has a common scaffold which is responsible for their bioactivity, most of known chemical similarity measures which represent global similarity can show lower similarity value due to their large residue size. This report describes an overview of newly developed local similarity measure based on subgraph isomorphism and its application to the network-based structure-activity relationship analysis method known as Chemical space network (CSN).