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

Mehmet Aziz Yirik; Kumsal Ecem Colpan; Saskia Schmidt; Maria Sorokina; Christoph Steinbeck

doi:10.20944/preprints202111.0546.v1

Preprint Review Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 26 November 2021 / Approved: 29 November 2021 / Online: 29 November 2021 (15:35:43 CET)

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.

chemical graph theory; computational chemistry; CASE; computer-assisted structure elucidation

CHEMISTRY, Analytical Chemistry

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

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