Understanding and predicting small molecule binding to G protein-coupled receptors (GPCRs)

We are developing, investigating and experimentally validating new and powerful protein structure prediction methods to significantly improve modelling of GPCRs, the most important class of human proteins in terms of pharmaceutical benefit. Our work will lead to a better description and understanding of GPCR protein structures and allow the design and discovery of new chemical entities to act on these proteins. Our computational models will be experimentally validated through amino acid mutagenesis and testing of compounds predicted by virtual ligand screening. Our work has the potential to significantly improve the treatments for diseases including diabetes, obesity, psychosis and anxiety.