Structure-based Drug Discovery

Structure-based Drug Discovery, 9781402044069 (1402044062), Springer, 2007

This book describes some of the most exciting developments for the discovery of new drugs, such as Fragment-based methods. It contains the latest developments in technologies that can be used to obtain the 3-D structures. This book includes experimental approaches using X-ray crystallography and NMR for Fragment-based screening as well as other biophysical methods for studying protein/ligand interactions.

The last 25 years has seen structure-based drug discovery evolve from an interesting niche activity pursued by a relatively small number of companies to being a fully integrated series of techniques that are part of the core technologies within most large pharmaceutical companies. This increase in popularity has been driven to a large extent by significant technological advances that have allowed the three-dimensional structure of a target protein to be determined in a much shorter time frame. In the 1980’s it could take several years to determine the crystal structure of a key drug target; obtaining structures of bound inhibitors could consume several more months. Today, protein crystal structures may be obtained in months rather than years and subsequent protein/inhibitor complexes often only take weeks (if not days) to solve. Another key factor in the uptake of structure-based discovery methods has been the availability of crystal structures for significantly more proteins at the start of a drug discovery program. This increase in the number of protein structures has also helped the development of improved computational chemistry methods for the prediction of the binding modes of compounds and binding energies.

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