Drug design : structure- and ligand-based approaches [E-Book] / edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds.
Merz, Kenneth M., (editor)
Ringe, Dagmar, (editor) / Reynolds, Charles H., (editor)
Cambridge : Cambridge University Press, 2010
1 online resource (x, 274 pages)
Full Text
Table of Contents:
  • 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, Jr.
  • 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 / M. Katharine Holloway and Nigel J. Liverton
  • 15. Purine nucleoside phosphorylases as targets for transition-state analogue 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.