On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices

IF 3.3 3区 计算机科学 Q2 COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE Journal of Artificial Intelligence and Soft Computing Research Pub Date : 2020-12-03 DOI:10.2478/jaiscr-2021-0002
F. Alsaadi, Syed Ahtsham ul Haq Bokhary, Aqsa Shah, Usman Ali, Jinde Cao, M. Alassafi, M. U. Rehman, J. Rahman
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引用次数: 4

Abstract

Abstract The main purpose of a topological index is to encode a chemical structure by a number. A topological index is a graph invariant, which decribes the topology of the graph and remains constant under a graph automorphism. Topological indices play a wide role in the study of QSAR (quantitative structure-activity relationship) and QSPR (quantitative structure-property relationship). Topological indices are implemented to judge the bioactivity of chemical compounds. In this article, we compute the ABC (atom-bond connectivity); ABC4 (fourth version of ABC), GA (geometric arithmetic) and GA5 (fifth version of GA) indices of some networks sheet. These networks include: octonano window sheet; equilateral triangular tetra sheet; rectangular sheet; and rectangular tetra sheet networks.
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基于拓扑指数的分子结构知识发现与表示
拓扑索引的主要目的是用数字对化学结构进行编码。拓扑索引是图的不变量,它描述了图的拓扑结构,在图自同构下保持不变。拓扑指标在定量构效关系(QSAR)和定量构效关系(QSPR)的研究中发挥着广泛的作用。采用拓扑指标来判断化合物的生物活性。在本文中,我们计算ABC(原子键连通性);部分网络的ABC4(第四版ABC)、GA(几何算法)和GA5(第五版GA)指标表。这些网络包括:octonano窗纸;等边三角形四边形;矩形薄板;矩形四片网。
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来源期刊
Journal of Artificial Intelligence and Soft Computing Research
Journal of Artificial Intelligence and Soft Computing Research COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE-
CiteScore
7.00
自引率
25.00%
发文量
10
审稿时长
24 weeks
期刊介绍: Journal of Artificial Intelligence and Soft Computing Research (available also at Sciendo (De Gruyter)) is a dynamically developing international journal focused on the latest scientific results and methods constituting traditional artificial intelligence methods and soft computing techniques. Our goal is to bring together scientists representing both approaches and various research communities.
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