Current projects involve:
- Investigating the thermodynamics and kinetics of protein-ligand binding
- Quantifying the role of molecular shape in protein-ligand binding
- Optimising the application of matched molecular pairs analysis
- Studying the substrate recognition properties of the cytochromes P450
- Modelling the stability of common reagents used in the pharmaceutical industry
- Understanding the factors affecting the ability of metal-binding groups to selectively bind to metalloprotein targets.
Current collaborators include AstraZeneca, MedChemica and Syngenta.
Our research is primarily computational but driven by close collaborations with medicinal, physical and synthetic chemists.