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drug design- structure and ligand-based appraoches. (kenneth merz etl.)
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2013-09-18 09:48:30, 34.04 M
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Contributors pagevii Preface ix 1 Progress and issues for computationally guided lead discovery and optimization 1 William L. Jorgensen PART I. STRUCTURAL BIOLOGY 2 X-ray crystallography in the service of structure-based drug design 17 Gregory A. Petsko and Dagmar Ringe 3 Fragment-based structure-guided drug discovery: strategy, process, and lessons from human protein kinases 30 Stephen K. Burley, Gavin Hirst, Paul Sprengeler, and Siegfried Reich 4 NMR in fragment-based drug discovery 41 Christopher A. Lepre, Peter J. Connolly, and Jonathan M. Moore PART II. COMPUTATIONAL CHEMISTRY METHODOLOGY 5 Free-energy calculations in structure-based drug design 61 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 87 Fangyu Ding and Carlos Simmerling 7 Docking: a domesday report 98 Martha S. Head 8 The role of quantum mechanics in structure-based drug design 120 Kenneth M. Merz, Jr. 9 Pharmacophore methods 137 Steven L. Dixon 10 QSAR in drug discovery 151 Alexander Tropsha 11 Predicting ADME properties in drug discovery 165 William J. Egan PART III: APPLICATIONS TO DRUG DISCOVERY 12 Computer-aided drug design: a practical guide to protein-structure-based modeling 181 Charles H. Reynolds 13 Structure-based drug design case study: p38 197 Arthur M. Doweyko 14 Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease 209 M. Katharine Holloway and Nigel J. Liverton 15 Purine nucleoside phosphorylases as targets for transition-state analog design 215 Andrew S. Murkin and Vern L. Schramm 16 GPCR 3D modeling 248 Frank U. Axe 17 Structure-based design of potent glycogen phosphorylase inhibitors 257 Qiaolin Deng |
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2013-09-18 19:32
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