Thursday, August 1, 2013

Drug Design: Structure- and Ligand-Based Approaches

Drug Design: Structure- and Ligand-Based Approaches by Kenneth M. Merz, Dagmar Ringe and Charles H. Reynolds provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms.

Methods utilized in computer-aided drug design can be classified into two major categories: structure based and ligand based, using information on the structure of the protein or on the biological and physicochemical properties of bound ligands, respectively. In recent years there has been a trend towards integrating these two methods in order to enhance the reliability and efficiency of computer-aided drug-design approaches by combining information from both the ligand and the protein.

Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images.

Authors also describe pseudoreceptor methods, pharmacophore methods, fingerprint methods and approaches integrating docking with similarity-based methods. In this article, we will describe the concepts behind each method and selected applications.

This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practicing computational chemist, medicinal chemist, or structural biologist.

Kenneth M. Merz received his PhD in organic chemistry at the University of Texas at Austin and completed postdoctoral research at Cornell University and the University of California, San Francisco. He is a member of the Quantum Theory Project and Professor of Chemistry at the University of Florida, Gainesville.

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