Modeling and Design for Membrane Protein Targets

The understanding of the structural biology of membrane-associated receptors, particularly of G protein-coupled receptors (GPCRs), has undergone a transformation over the last 10 years. Many new protein–ligand X-ray crystal structures have now been published giving an appreciation of how molecules bind. The impact of these new data on in silico design of ligands for drug discovery and a number of the successful uses of structure-based drug design (SBDD) are described, with a focus on GPCRs. The future potential of in silico drug design methods within the field is discussed.