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Distance geometry analysis of ligand binding to drug receptor sites

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Summary

The method known as ‘distance geometry approach’ for receptor mapping procedures is discussed. In this method a ligand binding to a certain receptor is considered as a collection of ligand points. Binding sites of the receptor are either ‘empty’ or ‘filled’ site points; a ligand point might bind to an empty site point; filled site points indicate that at that point no binding is possible. A binding mode of a ligand is a list of which ligand points coincide with which empty binding sites. The applicability of the method for QSAR studies is discussed; as examples are mentioned the dihydrofolate reductase, β1- and β2-receptors. Finally, some ideas on future developments in receptor mapping are discussed.

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Authors and Affiliations

  1. Department of Pharmacochemistry, Vrije Universiteit, de Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands

    Gabriëlle M. Donné-Op den Kelder

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  1. Gabriëlle M. Donné-Op den Kelder
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DEDICATION This article is dedicated to the late Dr. Teake Bultsma who introduced the distance geometry approach into our department.

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Donné-Op den Kelder, G.M. Distance geometry analysis of ligand binding to drug receptor sites. J Computer-Aided Mol Des 1, 257–264 (1987). https://doi.org/10.1007/BF01677048

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  • DOI: https://doi.org/10.1007/BF01677048

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