Abstract
Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between physicochemical properties and molecular connectivity.
Keywords: Molecular topology, topological indices, wiener index, hosoya index, kier, hall indices, QSAR, QSPR, molecular graph, topology, physicochemical properties
Combinatorial Chemistry & High Throughput Screening
Title: Chemistry Explained by Topology: An Alternative Approach
Volume: 14 Issue: 4
Author(s): Jorge Galvez, Vincent M. Villar, María Galvez-Llompart and Jose M. Amigo
Affiliation:
Keywords: Molecular topology, topological indices, wiener index, hosoya index, kier, hall indices, QSAR, QSPR, molecular graph, topology, physicochemical properties
Abstract: Molecular topology can be considered an application of graph theory in which the molecular structure is characterized through a set of graph-theoretical descriptors called topological indices. Molecular topology has found applications in many different fields, particularly in biology, chemistry, and pharmacology. The first topological index was introduced by H. Wiener in 1947 [1]. Although its very first application was the prediction of the boiling points of the alkanes, the Wiener index has demonstrated since then a predictive capability far beyond that. Along with the Wiener index, in this paper we focus on a few pioneering topological indices, just to illustrate the connection between physicochemical properties and molecular connectivity.
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Cite this article as:
Galvez Jorge, M. Villar Vincent, Galvez-Llompart María and M. Amigo Jose, Chemistry Explained by Topology: An Alternative Approach, Combinatorial Chemistry & High Throughput Screening 2011; 14 (4) . https://dx.doi.org/10.2174/138620711795222464
DOI https://dx.doi.org/10.2174/138620711795222464 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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