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Updated: May 31, 2026

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
Published on: June 4, 2021
A NMR reverse diffusion filter for the simplification of spectra of complex mixtures and the study of drug receptor
M Vega-Vázquez1, J C Cobas, F F Oliveira de Sousa
1Unidade de Resonancia Magnética, Edif. CACTUS, RIAIDT, Campus Vida, University of Santiago de Compostela, A Coruña 15706, Spain.
Abstract:
A reverse diffusion filter NMR experiment (Drev) is proposed for the study of small molecules in binding with macromolecules. The filtering efficiency of Drev to eliminate the signals of the macromolecule is shown to be superior to conventional transverse relaxation filters at least for macromolecules containing a significant fraction of flexible residues. The Drev filter was also a useful complement for ligand-based NMR screening in combination with saturation transfer difference experiments.
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