Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps

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. SAMs provide 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. SAMs were examined for compounds grouped according to NAB to determine important activity trends utilizing structural orderings. SAMs 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.

• Type: Conference
• Year: 2005
• Where: CSB
• Authors: Weiguo Fan, Xin Lin, Yu-Wei Hsieh, Johnnie W. Baker, Boren Lin, Chun Che Tsai
• Keywords: Antioxidant Activity, Bioinformatics, CSB 2005, Effective Way, Molecular Similarity Index