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Technical and practical aspects of 19 F NMR‐based screening: toward sensitive high‐throughput screening with rapid deconvolution
Author(s) -
Dalvit Claudio,
Vulpetti Anna
Publication year - 2012
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.3842
Subject(s) - homonuclear molecule , chemistry , deconvolution , nuclear magnetic resonance spectroscopy , relaxation (psychology) , fluorine 19 nmr , two dimensional nuclear magnetic resonance spectroscopy , nmr spectra database , analytical chemistry (journal) , coherence (philosophical gambling strategy) , molecule , spectral line , stereochemistry , chromatography , organic chemistry , algorithm , computer science , physics , psychology , social psychology , astronomy , quantum mechanics
The technical and practical aspects of 19 F NMR‐based screening against a macromolecular target are analyzed in detail. A novel method utilizing the relaxation of 19 F homonuclear double quantum coherence is proposed for performing NMR‐based binding assays in a direct‐ or competition‐mode format. A combined strategy based on 19 F NMR chemical shift prediction, 2D 19 F NMR DOSY, and 2D 19 F– 1 H NMR long‐range COSY experiments is presented for the deconvolution of complex mixtures of fluorinated molecules generated by either addition of single compounds or by chemical synthesis. The approaches presented here allow the screening of complex mixtures, even in the case where the exact composition is not known, and the rapid identification of the binders contained in the mixtures. Copyright © 2012 John Wiley & Sons, Ltd.