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Molecules 2016, 21(7), 860; doi:10.3390/molecules21070860

Applications of 19F-NMR in Fragment-Based Drug Discovery

Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia
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Academic Editor: Derek J. McPhee
Received: 19 May 2016 / Revised: 21 June 2016 / Accepted: 21 June 2016 / Published: 16 July 2016
(This article belongs to the Special Issue Developments in Fragment-Based Lead Discovery)
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Abstract

19F-NMR has proved to be a valuable tool in fragment-based drug discovery. Its applications include screening libraries of fluorinated fragments, assessing competition among elaborated fragments and identifying the binding poses of promising hits. By observing fluorine in both the ligand and the target protein, useful information can be obtained on not only the binding pose but also the dynamics of ligand-protein interactions. These applications of 19F-NMR will be illustrated in this review with studies from our fragment-based drug discovery campaigns against protein targets in parasitic and infectious diseases. View Full-Text
Keywords: fragment-based drug design; 19F-NMR; labelling; chemical shift; linewidth; ligand; protein; peptide fragment-based drug design; 19F-NMR; labelling; chemical shift; linewidth; ligand; protein; peptide
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Norton, R.S.; Leung, E.W.W.; Chandrashekaran, I.R.; MacRaild, C.A. Applications of 19F-NMR in Fragment-Based Drug Discovery. Molecules 2016, 21, 860.

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