Metabolic network modeling and simulation for drug targeting and discovery

Biotechnol J. 2012 Mar;7(3):330-42. doi: 10.1002/biot.201100159. Epub 2011 Nov 29.


Systems biology has greatly contributed toward the analysis and understanding of biological systems under various genotypic and environmental conditions on a much larger scale than ever before. One of the applications of systems biology can be seen in unraveling and understanding complicated human diseases where the primary causes for a disease are often not clear. The in silico genome-scale metabolic network models can be employed for the analysis of diseases and for the discovery of novel drug targets suitable for treating the disease. Also, new antimicrobial targets can be discovered by analyzing, at the systems level, the genome-scale metabolic network of pathogenic microorganisms. Such applications are possible as these genome-scale metabolic network models contain extensive stoichiometric relationships among the metabolites constituting the organism's metabolism and information on the associated biophysical constraints. In this review, we highlight applications of genome-scale metabolic network modeling and simulations in predicting drug targets and designing potential strategies in combating pathogenic infection. Also, the use of metabolic network models in the systematic analysis of several human diseases is examined. Other computational and experimental approaches are discussed to complement the use of metabolic network models in the analysis of biological systems and to facilitate the drug discovery pipeline.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Anti-Infective Agents
  • Bacteria / pathogenicity*
  • Communicable Diseases / metabolism
  • Communicable Diseases / microbiology*
  • Communicable Diseases / therapy
  • Computer Simulation
  • Drug Discovery / methods
  • Humans
  • Metabolic Engineering / methods
  • Metabolic Networks and Pathways*
  • Models, Theoretical
  • Molecular Targeted Therapy / methods
  • Molecular Targeted Therapy / trends
  • Neoplasms / therapy*
  • Systems Biology / methods


  • Anti-Infective Agents