Graph theoretical invariants of chemical and biological systems: Development and applications

Abstract

Chemical graph theory has been extensively applied in the characterization of structure in many areas of science, chemistry and biology in particular. Numerical graph invariants ofmolecules or topological indices have been used in the characterization of structure, discrimination of pathological structures like isospectral graphs, prediction of property/ bioactivity of molecules for new drug discovery and environment protection as well as quantification of intermolecular similarity. More recently, methods of discrete mathematics have found applications in the characterization of complex biological objects like DNA/ RNA/ protein sequences and proteomics maps. This chapter reviews the latest results in applications of discrete mathematics, graph theory in particular, to chemical and biological systems.