Drug Design: Structure- and Ligand-Based 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. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. 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. 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.

Dagmar Ringe received her PhD in biochemistry at Boston University. She is Professor of Biochemistry and Chemistry in the Rosenstiel Basic Medical Sciences Research Center at Brandeis University, Waltham, Massachusetts.

Charles H. Reynolds received his PhD in theoretical organic chemistry at the University of Texas, Austin. He is a Research Fellow at Johnson & Johnson Pharmaceutical Research and Development, Spring House, Pennsylvania.