Structure-based drug discovery using NMR spectroscopy

The structural information of biomolecules is essential for novel drug discovery. Recently, several new high-throughput drug-screening methods have been established. Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful techniques for drug development, providing critical information on molecular interactions for drug design in solution. Knowledge of the 3D structure and dynamic properties of drug target molecules is mandatory in performing initial hit selection and lead optimization. For this purpose, NMR spectroscopy has been developed and widely used. In particular, NMR is ideal for the fragment-based drug discovery (FBDD) strategy, because molecular interactions between target proteins and small ligands can be quickly identified at the atomic level. In this review, NMR techniques used for structure-based drug design will be discussed together with practical examples.