Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Use of Vertex Index in Structure-Activity Analysis and Design of Molecules

Author(s): Chandan Raychaudhury, Debnath Pal.


The last few decades have witnessed application of graph theory and topological indices derived from molecular graph in structure-activity analysis. Such applications are based on regression and various multivariate analyses. Most of the topological indices are computed for the whole molecule and used as descriptors for explaining properties/activities of chemical compounds. However, some substructural descriptors in the form of topological distance based vertex indices have been found to be useful in identifying activity related substructures and in predicting pharmacological and toxicological activities of bioactive compounds. Another important aspect of drug discovery e.g. designing novel pharmaceutical candidates could also be done from the distance distribution associated with such vertex indices. In this article, we will review the development and applications of this approach both in activity prediction as well as in designing novel compounds.

Keywords: Vertex index, structure-activity analysis, design of molecule, drug discovery, topological indices, electro-topological state index, QSAR, QSPR, drug design, HIV

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Article Details

Year: 2012
Page: [128 - 134]
Pages: 7
DOI: 10.2174/157340912800492410
Price: $58