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Drug design : structure- and ligand-based approaches

Author: Kenneth M Merz; Dagmar Ringe; Charles H Reynolds
Publisher: Cambridge [U.K.] ; New York : Cambridge University Press, 2010.
Edition/Format:   Print book : EnglishView all editions and formats
Database:WorldCat
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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Document Type: Book
All Authors / Contributors: Kenneth M Merz; Dagmar Ringe; Charles H Reynolds
ISBN: 9780521887236 0521887232
OCLC Number: 422765229
Description: x, 274 pages : illustrations (some color) ; 28 cm
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.
Responsibility: edited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds.

Abstract:

This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.  Read more...

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