Drug design : structure- and ligand-based approaches (Book, 2010) [WorldCat.org]
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Drug design : structure- and ligand-based approaches

Author: Kenneth M Merz; Charles H Reynolds; Dagmar Ringe
Publisher: Cambridge [U.K.] ; New York : Cambridge University Press, 2010.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
"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  Read more...
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Details

Document Type: Book
All Authors / Contributors: Kenneth M Merz; Charles H Reynolds; Dagmar Ringe
ISBN: 9780521887236 0521887232
OCLC Number: 755936863
Description: x, 274 p. : ill. (principalement en coul.) ; 29 cm
Contents: 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.
Responsibility: edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds.

Abstract:

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  Read more...

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