A review on molecular topology: applying graph theory to drug discovery and design |
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| Authors: | José María Amigó Jorge Gálvez Vincent M Villar |
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| Institution: | (1) Operation Research Center, Miguel Hernández University, Elche, Alicante, Spain;(2) Head of Molecular Connectivity and Drug Design Unit, University of Valencia, Valencia, Spain;(3) Department of Physiology, Pharmacology and Toxicology, CEU Cardenal Herrera University, Moncada, Valencia, Spain |
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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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| Keywords: | Topological indices Molecular topological models Discovery of new drugs |
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