Drug Design : Structure- and Ligand-Based Approaches (Hardcover)

Preface; 1. Progress and issues for computationally guided lead discovery and optimization William L. Jorgensen; Part I. Structural biology: 2. X-ray crystallography in the service of structure-based drug design Gregory A. Petsko and Dagmar Ringe; 3. Fragment-based structure-guided drug discovery: strategy, process, and lessons from human protein kinases Stephen K. Burley, Gavin Hirst, Paul Sprengeler and Siegfried Reich; 4. NMR in fragment-based drug discovery Christopher A. Lepre, Peter J. Connolly and Jonathan M. Moore; Part II. Computational Chemistry Methodology: 5. Free-energy calculations in structure-based drug design Michael R. Shirts, David L. Mobley and Scott P. Brown; 6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations Fangyu Ding and Carlos Simmerling; 7. Docking: a domesday report Martha S. Head; 8. The role of quantum mechanics in structure-based drug design Kenneth M. Merz; 9. Pharmacophore methods Steven L. Dixon; 10. QSAR in drug discovery Alexander Tropsha; 11. Predicting ADME properties in drug discovery William J. Egan; Part III. Applications to drug discovery: 12. Computer-aided drug design: a practical guide to protein-structure-based modeling Charles H. Reynolds; 13. Structure-based drug design case study: p38 Arthur M. Doweyko; 14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease M. Katharine Holloway and Nigel J. Liverton; 15. Purine nucleoside phosphorylases as targets for transition-state analog design Andrew S. Murkin and Vern L. Schramm; 16. GPCR 3D modeling Frank U. Axe; 17. Structure-based design of potent glycogen phosphorylase inhibitors Qiaolin Deng.