Applications of Solution NMR in Drug Discovery

During the past decades, solution nuclear magnetic resonance (NMR) spectroscopy has demonstrated itself as a promising tool in drug discovery. Especially, fragment-based drug discovery (FBDD) has benefited a lot from the NMR development. Multiple candidate compounds and FDA-approved drugs derived from FBDD have been developed with the assistance of NMR techniques. NMR has broad applications in different stages of the FBDD process, which includes fragment library construction, hit generation and validation, hit-to-lead optimization and working mechanism elucidation, etc. In this manuscript, we reviewed the current progresses of NMR applications in fragment-based drug discovery, which were illustrated by multiple reported cases. Moreover, the NMR applications in protein-protein interaction (PPI) modulators development and the progress of in-cell NMR for drug discovery were also briefly summarized.

Automated summary

Solution nuclear magnetic resonance (NMR) spectroscopy has proven to be a promising tool in drug discovery, particularly in fragment-based drug discovery (FBDD). With the assistance of NMR techniques, multiple candidate compounds and FDA-approved drugs have been developed from FBDD. NMR has broad applications in different stages of the FBDD process, including fragment library construction, hit generation and validation, hit-to-lead optimization, and elucidation of working mechanisms.