Review on Chemical Graph Theory and Its Application in Computer-Assisted Structure Elucidation

Abstract

The chemical graph theory is a subfield of mathematical chemistry which applies classic graph theory to chemical entities and phenomena. Chemical graphs are main data structures to represent chemical structures in cheminformatics. Computable properties of graphs lay the foundation for (quantitative) structure activity and structure property predictions - a core discipline of cheminformatics. It has a historic relevance for natural sciences, such as chemistry, biochemistry and biology, and is in the heart of modern disciplines, such as cheminformatics and bioinformatics. This review first covers the history of chemical graph theory, then provides an overview of its various techniques and applications for CASE, and finally summarises modern tools using chemical graph theory for CASE.

Structural analysis of water networks

“…In its most basic form it has been used, for example, to construct mathematical models of molecules and their interactions. A host of graph-theoretic concepts and results can be applied to analyze chemical compounds and understand their properties, and thousands of papers have been published in this field; see, e.g., [7], or [66] for a more recent survey.…”

Topological Study on Triazine-Based Covalent-Organic Frameworks

“…Chemical graph theory integrates graph theory and chemistry in an area of mathematics. After obtaining insight into the physical features of chemical substances, graph theory is employed mathematically to model them [1]. For centuries, graph theory and chemistry have been interlinked and well connected.…”

“…The first instances of chemical graphs are from the late eighteenth century, when Isaac Newton's ideas influenced chemistry's perspectives. Even though research into atom interactions accelerated during that century, chemical bonds were not discovered [1]. As a result, the initial application of chemical graphs was to depict hypothetical forces between molecules and atoms [2].…”