Exploring Spectral Graph Theory in Combinatorial Chemistry

Introduction

Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute-force experimentation, which can be time-consuming and resource-intensive. Spectral graph theory, a branch of mathematics dealing with the properties of graphs in relation to the eigenvalues and eigenvectors of matrices associated with the graph, offers a unique perspective for studying molecular structures and relationships. Objectives: This aims to explore the application of Spectral Graph Theory in the analysis of combinatorial chemical libraries. To develop algorithms for efficiently generating and analyzing molecular graphs using spectral techniques. It also aims to investigate the correlation between spectral graph properties and molecular properties such as stability, reactivity, and biological activity. Enhance the efficiency of molecular design by incorporating spectral insights into combinatorial chemistry workflows.

Keywords

Chemical graph theory, molecular graph, topological index, graph energy, minimal energy graph, maximal energy graph

Sub-topics

Investigation of various topological indices of molecular graphs.
Minimal and Maximal topological indices for molecular graphs. Simple, Laplacian, and Laplacian-like energy of molecular graphs. Relation between topological indices and energy of molecular graphs.