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書名 Drug design : structure- and ligand-based approaches / edited by Kenneth M. Merz, Jr., Dagmar Ringe, Charles H. Reynolds
出版項 Cambridge [U.K.] ; New York : Cambridge University Press, 2010
國際標準書號 9780521887236 (hardback)
0521887232 (hardback)
book jacket
館藏地 索書號 處理狀態 OPAC 訊息 條碼
 生命科學圖書館  QV744 D794 2010    在架上    30150100351599
說明 x, 274 p. : ill. (some col.) ; 29 cm
附註 Includes bibliographical references and index
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
"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 quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, 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"--Provided by publisher
主題 Drugs -- Design
Drugs -- Structure-activity relationships
Drug Design
Structure-Activity Relationship
Arzneimitteldesign. idszbz
Alt Author Merz, Kenneth M., 1959-
Ringe, Dagmar
Reynolds, Charles H., 1957-
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