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Current Organic Synthesis

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ISSN (Print): 1570-1794
ISSN (Online): 1875-6271

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Research Article

Degree Descriptors and Graph Entropy Quantities of Zeolite ACO

Author(s): Jia-Bao Liu, Micheal Arockiaraj*, Daniel Paul, Joseph Clement, Xuemei Zhao and Sushil Tigga

Volume 21, Issue 3, 2024

Published on: 26 October, 2023

Page: [263 - 273] Pages: 11

DOI: 10.2174/1570179421666230825151331

Price: $65

Abstract

Background: Cheminformatics is a fascinating emerging subfield of chemical graph theory that studies quantitative structure-activity and property relationships of molecules and, in turn, uses these to predict the physical and chemical properties, which are extremely useful in drug discovery and optimization. Knowledge discovery can be put to use in pharmaceutical data matching to help in finding promising lead compounds.

Materials and Methods: Topological descriptors are numerical quantities corresponding to the chemical structures that are used in the study of these phenomena.

Results: This paper is concerned with developing the generalized analytical expression of topological descriptors for zeolite ACO structures with underlying degree and degree-sum parameters.

Conclusion: To demonstrate improved discrimination power between the topological descriptors, we have further modified Shannon’s entropy approach and used it to calculate the entropy measures of zeolite ACO structures.

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Graphical Abstract

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