Fragment-based drug discovery using NMR spectroscopy.

Harner MJ, Frank AO, Fesik SW
J Biomol NMR. 2013 56 (2): 65-75

PMID: 23686385 · PMCID: PMC3699969 · DOI:10.1007/s10858-013-9740-z

Nuclear magnetic resonance (NMR) spectroscopy has evolved into a powerful tool for fragment-based drug discovery over the last two decades. While NMR has been traditionally used to elucidate the three-dimensional structures and dynamics of biomacromolecules and their interactions, it can also be a very valuable tool for the reliable identification of small molecules that bind to proteins and for hit-to-lead optimization. Here, we describe the use of NMR spectroscopy as a method for fragment-based drug discovery and how to most effectively utilize this approach for discovering novel therapeutics based on our experience.

MeSH Terms (6)

Drug Discovery Ligands Nuclear Magnetic Resonance, Biomolecular Protein Binding Proteins Small Molecule Libraries

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