000			04039cam a22004454a 4500
999			_c2984 _d2984
001			16015292
005			20190128112433.0
008			091208s2010 enka b 001 0 eng
010			_a 2009051613
015			_aGBB000606 _2bnb
016	7		_a101520832 _2DNLM
016	7		_a015453221 _2Uk
020			_a9780521887236 (hardback)
020			_a0521887232 (hardback)
035			_a(OCoLC)ocn422765229
040			_aDNLM/DLC _cDLC _dYDX _dNLM _dBTCTA _dUKM _dYDXCP _dCDX _dDLC
042			_apcc
050	0	0	_aRS420 _b.D793 2010
060	0	0	_a2010 H-619
060	1	0	_aQV 744 _bD79327 2010
082	0	0	_a615/.19 _222
100	1		_aMerz, Kenneth M., _d1959-
245	0	0	_aDrug design : _bstructure- and ligand-based approaches / _cedited by Kenneth M. Merz, Dagmar Ringe, Charles H. Reynolds.
250			_a1st Ed.
260			_aCambridge [U.K.] ; _aNew York : _bCambridge University Press, _c2010.
300			_ax, 274 p. : _bill. (some col.) ; _c28 cm.
504			_aIncludes bibliographical references and index.
505	8		_aMachine generated contents note: 1. Computational chemistry in drug discovery William L. Jorgensen; Part I. Structural Biology: 2. X-Ray crystallography Gregory Petsko and Dagmar Ringe; 3. Fragment-based approaches to structural biology Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich; 4. Application of NMR in 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. Molecular dynamics in structure-based drug design Fangyu Ding and Carlos Simmerling; 7. Docking: a domesday report Martha S. Head; 8. Quantum mechanics in drug discovery Kenneth M. Merz; 9. Pharmacophore methods Steven L. Dixon; 10. QSAR in drug discovery Alexander Tropsha; 11. ADME-Tox William J. Egan; Part III. Applications to Drug Discovery: 12. Principles of computer-aided drug design Charles H. Reynolds; 13. Case study: p38 Arthur M. Doweyko; 14. HIV protease: de;j...-vu all over again M. Katharine Holloway, Nigel J. Liverton, John A. McCauley, Michael T. Rudd, John W. Butcher, Steve S. Carroll, Jillian DiMuzio, Christine Fandozzi, Kevin F. Gilbert, Shi-Shan Mao, Charles J. MacIntyre, Kevin T. Nguyen, Joseph J. Romano, Mark Stahlhut, Bang-Lin Wan, David B. Olsen, and Joseph P. Vacca; 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.
520			_a"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.
650		0	_aDrugs _xDesign.
650		0	_aDrugs _xStructure-activity relationships.
650	1	2	_aDrug Design.
650	2	2	_aLigands.
650	2	2	_aStructure-Activity Relationship.
700	1		_aRinge, Dagmar.
700	1		_aReynolds, Charles H., _d1957-
906			_a7 _bcbc _corignew _d1 _eecip _f20 _gy-gencatlg
942			_2ddc _cBK