Degree Descriptors and Graph Entropy Quantities of Zeolite ACO.

IF 1.7 4区化学 Q3 CHEMISTRY, ORGANIC

Current organic synthesis Pub Date : 2023-08-25 DOI:10.2174/1570179421666230825151331

Jia-Bao Liu, Micheal Arockiaraj, Daniel Paul, Joseph Clement, Xuemei Zhao, Sushil Tigga

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引用次数: 0

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.

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

Result: 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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沸石ACO的度描述符和图熵量。

背景:化学信息学是化学图论的一个引人入胜的新兴子领域，它研究分子的定量结构-活性和性质关系，并反过来利用这些来预测物理和化学性质，这在药物发现和优化中非常有用。知识发现可以用于制药数据匹配，以帮助发现有前途的先导化合物。方法:拓扑描述符是与这些现象研究中使用的化学结构相对应的数值。结果:本文建立了具有下位度和度和参数的沸石ACO结构拓扑描述符的广义解析表达式。结论:为了证明拓扑描述符之间的识别能力，我们进一步改进了香农熵方法，并将其用于计算沸石ACO结构的熵测度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current organic synthesis 化学-有机化学

CiteScore

3.40

自引率

5.60%

发文量

审稿时长

6-12 weeks

期刊介绍： Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.