Molecular Graph Indexes for Assessing Heterogeneity of Chemical Compounds

Chemical graphs are utilized to predict various physical properties of molecules. A molecule can be represented as an undirected, labeled graph in which atoms are nodes and bonds are the edges of the graph. In this paper, we defined two indexes for a molecule called HG1 and HG2 based on the variance...

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Bibliographic Details
Published inJournal of Computer Aided Chemistry Vol. 23; pp. 50 - 59
Main Authors Wakakuri, Keisuke, Taguchi, Yudai, Koge, Daiki, Ono, Naoaki, Altaf-Ul-Amin, Md, Kanaya, Shigehiko
Format Journal Article
LanguageEnglish
Published Tokyo Division of Chemical Information and Computer Sciences The Chemical Society of Japan 2023
Japan Science and Technology Agency
Subjects
Chemical bonds
Chemical compounds
chemical graph
Eigenvalues
eigenvector centrality
Eigenvectors
Graph theory
Graphical representations
Heterogeneity
KNApSAcK Database
molecular heterogeneity
Natural products
Physical properties
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Summary:Chemical graphs are utilized to predict various physical properties of molecules. A molecule can be represented as an undirected, labeled graph in which atoms are nodes and bonds are the edges of the graph. In this paper, we defined two indexes for a molecule called HG1 and HG2 based on the variance of elements in the eigenvector corresponding to the highest eigenvalue of the adjacency matrix of the molecular graph. We calculated and examined HG1 and HG2 of a huge number of natural products listed in KNApSAcK database. Heterogeneities of molecules can be assessed based on HG1 and HG2 but HG1 is more suitable for this purpose.
ISSN:1345-8647
1345-8647
DOI:10.2751/jcac.23.50