High-resolution 3D structural data are essential for drug discovery, yet X-ray crystallography has limitations in guiding medicinal chemistry. Here, the authors discuss the use of solution-state NMR spectroscopy with selective side-chain labeling and advanced computational workflows to produce accurate protein-ligand ensembles, enhancing structural insights for medicinal chemists and enabling high-throughput applications.
- Gerald Platzer
- Moriz Mayer
- Robert Konrat
