Journal of Computer Aided Chemistry
Online ISSN : 1345-8647
ISSN-L : 1345-8647
Molecular Graph Indexes for Assessing Heterogeneity of Chemical Compounds
Keisuke WakakuriYudai TaguchiDaiki KogeNaoaki OnoMd. Altaf-Ul-AminShigehiko Kanaya
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2023 Volume 23 Pages 50-59


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.

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© 2023 The Chemical Society of Japan
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