Experimental and computational methods for enabling structure-based drug discovery. Highlights from The Society for Medicines Research Symposium. Cambridgeshire, UK - March 14, 2019

This 1-day meeting of the U.K. Society for Medicines Research focused on multidisciplinary approaches for using three-dimensional structures of proteins in drug discovery programs. Most protein structures are determined using one or more of the following techniques: X-ray crystallography, NMR and cryoelectron microscopy. In addition, computational predictions of protein structures and analysis of protein-ligand and protein-protein interactions can also help guide many stages of structure-based drug research, from sample preparation, to structure determination and drug design. This meeting explored the interplay between experimental and computational methods for driving drug development programs that make use of molecular protein structures. Presentations, drawn from academia and industry, described state-of-the-art and emerging experimental methods used by structural biologists. Complementary computational approaches were also presented that not only facilitate structure determination, but also harness the vastinformation available on protein structure, function and ligand interactions to accelerate drug discovery processes. A recurring topic was the need for developing improved methods for structure determination of membrane proteins. Although challenging to handle experimentally, these proteins offer numerous opportunities for creating new drugs for many medical indications including cancer, cardiovascular disease, neurological conditions and pain.