Chemical structure-activity relationship visualization using structure-activity maps

Abstract

This study shows an effective way to explore and visualize the structure-activity relationships (SARs) of flavonoids with antioxidant activity using structure- activity maps (SAMs). SAMs are graphical maps plotting molecular descriptors such as NAB or MSI against their biological activities. NAB (number of non-hydrogen atoms and bonds in a molecule) or MSI (molecular similarity index) is used to quantify the chemical structures. SA Ms pro vide a very efficient method for representing and visualizing SAR information in a biochemical database. SAMs also provide a simple and effective way for ordering and grouping compounds. SA Ms were examined for compounds grouped according to NAB to determine important activity trends utilizing structural orderings. SA Ms were used to systematically identify the effects of chemical modification on the activities of compounds and to determine the site and type of modifications for improved activity.