Multifaceted Roles of Crystallography in Modern Drug Discovery

In the past years we have seen great progress in the fields of genetics, biology, and medicine, but there are still many unmet medical needs, from bacterial infections to cancer to chronic maladies, that require novel, different, or better therapies. Approaches to drug discovery have changed over time, and so have the methodologies used, in order to solve the varied, new, and difficult problems that may happen in the path to drug discovery. Together with experimental techniques, a variety of computational approaches have been applied at various stages of the drug-design process, and for the past two decades structure-based drug design has become one of the mainstream approaches. This method can be used to target protein-ligand and protein-protein interactions and nowadays is applicable to all aspects of drug discovery, including lead identification, lead optimization, ADMET prediction and drug repurposing. This book presents a snapshot of the state of the art of crystallographic, analytical, and computational methods used in modern drug design and development. These methods are illustrated through their application to problems of great medical and biological significance, such as viral infections, diabetes, and targeting of membrane proteins. §