NMR in structure-based drug design

Essays Biochem. 2017 Nov 8;61(5):485-493. doi: 10.1042/EBC20170037. Print 2017 Nov 8.

Abstract

NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed.

Keywords: Drug Discovery; NMR spectroscopy; structural biology.

Publication types

  • Review

MeSH terms

  • Binding Sites
  • Drug Design*
  • Drug Discovery / methods
  • Drugs, Investigational / chemical synthesis
  • Drugs, Investigational / chemistry*
  • Humans
  • Ligands
  • Molecular Docking Simulation
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Protein Binding
  • Proteins / agonists
  • Proteins / antagonists & inhibitors
  • Proteins / chemistry*
  • Proteins / metabolism
  • Small Molecule Libraries / chemical synthesis
  • Small Molecule Libraries / chemistry*
  • Structure-Activity Relationship

Substances

  • Drugs, Investigational
  • Ligands
  • Proteins
  • Small Molecule Libraries