Distance geometry analysis of ligand binding to drug receptor sites
- 1 October 1987
- journal article
- perspective
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 1 (3) , 257-264
- https://doi.org/10.1007/bf01677048
Abstract
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.Keywords
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