Statistical removal of background signals from high-throughput 1H NMR line-broadening ligand-affinity screens

Bradley Worley, Nicholas J. Sisco, Robert Powers

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

NMR ligand-affinity screens are vital to drug discovery, are routinely used to screen fragment-based libraries, and used to verify chemical leads from high-throughput assays and virtual screens. NMR ligand-affinity screens are also a highly informative first step towards identifying functional epitopes of unknown proteins, as well as elucidating the biochemical functions of protein-ligand interaction at their binding interfaces. While simple one-dimensional 1H NMR experiments are capable of indicating binding through a change in ligand line shape, they are plagued by broad, ill-defined background signals from protein 1H resonances. We present an uncomplicated method for subtraction of protein background in high-throughput ligand-based affinity screens, and show that its performance is maximized when phase-scatter correction is applied prior to subtraction.

Original languageEnglish (US)
Pages (from-to)53-58
Number of pages6
JournalJournal of Biomolecular NMR
Volume63
Issue number1
DOIs
StatePublished - Sep 26 2015

Keywords

  • High-throughput screening
  • Ligand-based affinity screening
  • NMR
  • Phase-scatter correction

ASJC Scopus subject areas

  • Biochemistry
  • Spectroscopy

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