Graph Theoretic Models in Chemistry and Molecular Biology

The field of chemical graph theory utilizes simple graphs as models of molecules. These models are called molecular graphs, and quantifiers of molecular graphs are known as molecular descriptors or topological indices. Today's chemists use molecular descriptors to develop algorithms for computer aided drug designs, and computer based searching algorithms of chemical databases and the field is now more commonly known as combinatorial or computational chemistry. With the completion of the human genome project, related fields are emerging such as chemical genomics and pharmacogenomics. Recent advances in molecular biology are driving new methodologies and reshaping existing techniques, which in turn produce novel approaches to nucleic acid modeling and protein structure prediction. The origins of chemical graph theory are revisited and new directions in combinatorial chemistry with a special emphasis on biochemistry are explored. Of particular importance is the extension of the set of molecular descriptors to include graphical invariants. We also describe the use of artificial neural networks (ANNs) in predicting biological functional relationships based on molecular descriptor values. Specifically, a brief discussion of the fundamentals of ANNs together with an example of a graph theoretic model of RNA to illustrate the potential for ANN coupled with graphical invariants to predict function and structure of biomolecules is included.