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

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Abstract

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.

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Notes

  1. Electronegativity explains the fact that the covalent bond between different atoms (A–B) is stronger than would be expected by taking the average of the strengths of the A–A and B–B bonds. Pauling proposed in 1932 an empirical formula for its calculation (Pauling 1960).

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Acknowledgments

We are very grateful to the referees for their constructive criticism. We thank very much Ramón García-Domenech (Chemistry Department, University of Valencia) for helpful discussions. Thanks are also due to Óscar Martínez Bonastre (Miguel Hernández University) for assistance with some figures.

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Authors and Affiliations

  1. Operation Research Center, Miguel Hernández University, Elche, Alicante, Spain

    José María Amigó

  2. Head of Molecular Connectivity and Drug Design Unit, University of Valencia, Valencia, Spain

    Jorge Gálvez

  3. Department of Physiology, Pharmacology and Toxicology, CEU Cardenal Herrera University, Moncada, Valencia, Spain

    Vincent M. Villar

Authors
  1. José María Amigó
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  2. Jorge Gálvez
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  3. Vincent M. Villar
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Correspondence to José María Amigó.

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Amigó, J.M., Gálvez, J. & Villar, V.M. A review on molecular topology: applying graph theory to drug discovery and design. Naturwissenschaften 96, 749–761 (2009). https://doi.org/10.1007/s00114-009-0536-7

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