Chemistry Explained by Topology: An Alternative Approach

Author(s): Jorge Galvez, Vincent M. Villar, María Galvez-Llompart, Jose M. Amigo.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 14 , Issue 4 , 2011

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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

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Article Details

VOLUME: 14
ISSUE: 4
Year: 2011
Page: [279 - 283]
Pages: 5
DOI: 10.2174/138620711795222464
Price: $58

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