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Treffer: A review on molecular topology: applying graph theory to drug discovery and design.

Title:
A review on molecular topology: applying graph theory to drug discovery and design.
Authors:
Amigó JM; Operation Research Center, Miguel Hernández University, Elche, Alicante, Spain. jm.amigo@umh.es, Gálvez J, Villar VM
Source:
Die Naturwissenschaften [Naturwissenschaften] 2009 Jul; Vol. 96 (7), pp. 749-61. Date of Electronic Publication: 2009 Jun 10.
Publication Type:
Journal Article; Review
Language:
English
Journal Info:
Publisher: Springer Verlag Country of Publication: Germany NLM ID: 0400767 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1432-1904 (Electronic) Linking ISSN: 00281042 NLM ISO Abbreviation: Naturwissenschaften Subsets: MEDLINE
Imprint Name(s):
Original Publication: Berlin : Springer Verlag
MeSH Terms:
Molecular Structure*, Drug Discovery/*methods, Computer Graphics ; Mathematics ; Models, Molecular ; Models, Theoretical ; Quantum Theory
Number of References:
62
References:
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Entry Date(s):
Date Created: 20090611 Date Completed: 20091023 Latest Revision: 20211020
Update Code:
20250114
DOI:
10.1007/s00114-009-0536-7
PMID:
19513596
Database:
MEDLINE

Weitere Informationen

Molecular topology is an application of graph theory and statistics in fields like chemistry, biology, and pharmacology, in which the molecular structure matters. Its scope is the topological characterization of molecules by means of numerical invariants, called topological indices, which are the main ingredients of the molecular topological models. These are statistical models that are instrumental in the discovery of new applications of naturally occurring molecules, as well as in the design of synthetic molecules with specific chemical, biological, or pharmacological properties. In this review, we focus on pharmacology, which is a novel field of application of molecular topology. Besides summarizing some recent developments, we also seek to bring closer this interesting biomedical application of mathematics to an interdisciplinary readership.