Drug Design: Structure- and Ligand-Based Approaches

Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are active areas of research in both the academic and commercial realms. This book provides a current snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include x-ray crystallography, nuclear magnetic resonance, fragment-based drug design, free-energy methods, docking and scoring, linear-scaling quantum calculations, quantitative structure/activity relationship, pharmacophore methods, computational absorption/distribution/metabolism/excretion-toxicity, and drug discovery case studies. Authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This book covers SBDD and LBDD, 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.