Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Metabolic Networks: Beyond the Graph

Author(s): Andres Bernal, Edgar Daza.

Abstract:

Drugs are devised to enter into the metabolism of an organism in order to produce a desired effect. From the chemical point of view, cellular metabolism is constituted by a complex network of reactions transforming metabolites one in each other. Knowledge on the structure of this network could help to develop novel methods for drug design, and to comprehend the root of known unexpected side effects. Many large-scale studies on the structure of metabolic networks have been developed following models based on different kinds of graphs as the fundamental image of the reaction network. Graphs models, however, comport wrong assumptions regarding the structure of reaction networks that may lead into wrong conclusions if they are not taken into account. In this article we critically review some graph-theoretical approaches to the analysis of centrality, vulnerability and modularity of metabolic networks, analyzing their limitations in estimating these key network properties, consider some proposals explicit or implicitly based on directed hypergraphs regarding their ability to overcome these issues, and review some recent implementation improvements that make the application of these models in increasingly large networks a viable option.

Keywords: Metabolic networks, reaction networks, directed hypergraphs, centrality measures, vulnerability, modularity, drug design, graph models, metabolites, flux balance analysis

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Article Details

VOLUME: 7
ISSUE: 2
Year: 2011
Page: [122 - 132]
Pages: 11
DOI: 10.2174/157340911795677611
Price: $58