Optimizing Structure-Based Drug Design

This book explores the introduction and development of structure-based methodology in the drug discovery community (pharmaceutical industry and academy) from the perspective of the author’s own involvement for over two decades in the private sector. He reviews the achievements, promises, and challenges of using these approaches in drug discovery. The first part of the book introduces the basic concepts of X-ray crystallography, NMR, structure-based and fragment-based drug design, and their use in strategic areas of drug discovery. Additional discussion includes future developments of currently-accepted methodologies. Part Two addresses these methods’ limitations and their incorporation into future workflows to make drug discovery more effective. In particular, the content focuses on the concepts of ligand efficiency, ligand efficiency metrics, and the use of alternative variables that could be used to optimize drug discovery. In addition, the book features opinions and views of leaders and pioneers in the field, many of whom participated with the author in developing the technology.