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Molecules 2017, 22(9), 1399;

Solution NMR Spectroscopy in Target-Based Drug Discovery

Experimental Therapeutics Centre, Agency for Science, Technology and Research (A*STAR), 31 Biopolis Way, Nanos, #03-01, Singapore 138669, Singapore
Author to whom correspondence should be addressed.
Received: 31 July 2017 / Revised: 18 August 2017 / Accepted: 18 August 2017 / Published: 23 August 2017
(This article belongs to the Special Issue Recent Advances in Biomolecular NMR Spectroscopy)
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Solution NMR spectroscopy is a powerful tool to study protein structures and dynamics under physiological conditions. This technique is particularly useful in target-based drug discovery projects as it provides protein-ligand binding information in solution. Accumulated studies have shown that NMR will play more and more important roles in multiple steps of the drug discovery process. In a fragment-based drug discovery process, ligand-observed and protein-observed NMR spectroscopy can be applied to screen fragments with low binding affinities. The screened fragments can be further optimized into drug-like molecules. In combination with other biophysical techniques, NMR will guide structure-based drug discovery. In this review, we describe the possible roles of NMR spectroscopy in drug discovery. We also illustrate the challenges encountered in the drug discovery process. We include several examples demonstrating the roles of NMR in target-based drug discoveries such as hit identification, ranking ligand binding affinities, and mapping the ligand binding site. We also speculate the possible roles of NMR in target engagement based on recent processes in in-cell NMR spectroscopy. View Full-Text
Keywords: NMR; drug discovery; hit identification; protein dynamics; protein-ligand interactions; fragment screening NMR; drug discovery; hit identification; protein dynamics; protein-ligand interactions; fragment screening

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Li, Y.; Kang, C. Solution NMR Spectroscopy in Target-Based Drug Discovery. Molecules 2017, 22, 1399.

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