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Chapter 2

Ligand-detected NMR Methods in Drug Discovery

This book chapter describes the basic principles of NMR-based techniques for detecting ligand binding and uses examples of the application of these techniques in drug discovery programs for screening, hit validation and optimization to illustrate their utility in characterizing ligand–protein interactions. The binding of small molecules to biological receptors can be observed directly by detecting changes in a particular NMR parameter when the protein is added to a sample containing the ligand, or indirectly, using a “spy” molecule in competitive NMR experiments. Combinations of different NMR experiments can be used to confirm binding and also to obtain structural information that can be used to guide medicinal chemistry decisions. Ligand-observed NMR methods are able to identify weak affinity ligands that cannot be detected by other biophysical techniques, which means that NMR-based methods are extremely valuable tools for fragment-based drug discovery approaches.

Publication details


Print publication date
20 Nov 2017
Copyright year
2018
Print ISBN
978-1-78262-733-3
PDF eISBN
978-1-78801-001-6
ePub eISBN
978-1-78801-286-7
From the book series:
Drug Discovery