Communications Chemistry, Published online: 31 May 2025; doi:10.1038/s42004-025-01542-xHigh-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.

Fragment-based drug design is heavily dependent on the optimization of initial low-affinity binders. Herein we introduce an approach that uses selective labeling of methyl groups in leucine and isoleu...

Machine Learning in Drug Discovery Resources 2024. Contribute to PatWalters/resources_2025 development by creating an account on GitHub.

Understanding weak interactions in protein-ligand complexes is essential for advancing drug design. Here, we combine experimental and quantum mechanical approaches to study the streptavidin-biotin com...