, Volume 96, Issue 7, pp 749–761

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

  • José María Amigó
  • Jorge Gálvez
  • Vincent M. Villar

DOI: 10.1007/s00114-009-0536-7

Cite this article as:
Amigó, J.M., Gálvez, J. & Villar, V.M. Naturwissenschaften (2009) 96: 749. doi:10.1007/s00114-009-0536-7


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.


Topological indices Molecular topological models Discovery of new drugs 

Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • José María Amigó
    • 1
  • Jorge Gálvez
    • 2
  • Vincent M. Villar
    • 3
  1. 1.Operation Research CenterMiguel Hernández UniversityElcheSpain
  2. 2.Head of Molecular Connectivity and Drug Design UnitUniversity of ValenciaValenciaSpain
  3. 3.Department of Physiology, Pharmacology and ToxicologyCEU Cardenal Herrera UniversityMoncadaSpain

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