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Keywords:

  • NMR;
  • metabolomics;
  • drug discovery;
  • disease biomarkers;
  • drug toxicity;
  • principal component analysis;
  • differential NMR metabolomics

Abstract

NMR is an integral component of the drug discovery process with applications in lead discovery, validation, and optimization. NMR is routinely used for fragment-based ligand affinity screens, high-resolution protein structure determination, and rapid protein-ligand co-structure modeling. Because of this inherent versatility, NMR is currently making significant contributions in the burgeoning area of metabolomics, where NMR is successfully being used to identify biomarkers for various diseases, to analyze drug toxicity and to determine a drug's in vivo efficacy and selectivity. This review describes advances in NMR-based metabolomics and discusses some recent applications. Copyright © 2009 John Wiley & Sons, Ltd.