NMR-driven structure-based drug discovery by unveiling molecular interactions 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.

Just out: NMR-driven structure-based drug discovery by unveiling molecular interactions

Probing Protein–Ligand Methyl−π Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups 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...

Beier et al (2024) Probing Protein–Ligand Methyl−π Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups. J Med Chem ASAP #NMR #MedChem #FBDD #FBLD #DrugDesign #DrugDiscovery #OpenAccess #chemsky 🧪
doi.org/10.1021/acs....

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

Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/r...

We appreciate the shout-out. Thank you! @nmr900.bsky.social 🙏

Dear Michael, thank you for your comment!

In this study, we focused exclusively on the bound state of the streptavidin-biotin complex, aiming to elucidate the molecular interactions and structural determinants that govern the interaction.

I sent you a DM with a more detailed reply. Best, Gerald.

Follow the incredibly talented Aleksandra Ptaszek here: bsky.app/profile/apta...

From Weak Interactions to Strong Affinity: Deciphering the Streptavidin-Biotin Interaction through NMR and Computational Analysis 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...

📢 New preprint! 📄

Deciphering the molecular forces behind the exceptional binding affinity of the streptavidin-biotin complex via NMR and QM.

🔍 Check it out: www.biorxiv.org/content/10.1...

#StructuralBiology #NMR #ComputationalChemistry #DrugDiscovery