The function of a protein depends on the binding and dissociation of a ligand, and the binding affinity (or ligand residence time) has a critical effect on the regulatory processes, enzyme ...

Energetics-based approaches exploit changes in the energetic properties of a protein that result from ligand binding to characterize the identity of its partners and infer function. Ligand binding ...

This second ligand binding site, which lies between the membrane and the protein provides a new challenge and opportunity for computational ligand design.

A low-cost add-on to existing Raman spectroscopy systems enables the analysis of protein–ligand binding in real time under physiologically relevant conditions.

The SAIR database is designed to help scientists train AI models to better predict protein-ligand binding affinities for drug discovery.

Researchers demonstrated that advances in modeling protein-ligand interactions using machine learning-based approaches are needed to exploit AlphaFold2 for antibiotic discovery better.

Scientists have revealed the effect of temperature on water in protein-ligand interactions, providing a way to produce structures for drug discovery that are less biased by freezing artifacts.

We describe the development of OncoFAP, an ultra-high-affinity ligand of fibroblast activation protein (FAP) for targeting applications with pan-tumoral potential. OncoFAP binds to human FAP with ...