Computational and Structural Approaches to Drug Discovery: Ligand–Protein Interactions

Gregory L. Warren; Catherine E. Peishoff; Martha S. Head; Chao Zhang; Sung-Hou Kim; Amy C. Anderson; Demetri T. Moustakas; Yang Zhang; Steven E. Ealick; Hugo Kubinyi; Albert E. Beuscher IV; Arthur J. Olson; David E. Clark; Leslie A. Kuhn; Andrew M. Davis; Simon J. Teague; Gerard J. Kleywegt; Janet S. Finer-Moore; Jeff Blaney; Robert M. Stroud; Jeanne A. Hardy; Alessio Ciulli; Tom L. Blundell; Chris Abell; Marcel L. Verdonk; Wijnand T. M. Mooij; Brian K. Shoichet; Brian Y. Feng; Kristin E. D. Coan; Mitsunori Kato; Sonja Braun-Sand; Arieh Warshel; Celia A. Schiffer; Donald Hamelberg; J. Andrew McCammon

doi:10.1039/9781847557964

Computational and Structural Approaches to Drug Discovery: Ligand–Protein Interactions

Author(s):

Gregory L. Warren, Catherine E. Peishoff, Martha S. Head, Chao Zhang, Sung-Hou Kim, Amy C. Anderson, Demetri T. Moustakas, Yang Zhang, Steven E. Ealick, Hugo Kubinyi, Albert E. Beuscher IV, Arthur J. Olson, David E. Clark, Leslie A. Kuhn, Andrew M. Davis, Simon J. Teague, Gerard J. Kleywegt, Janet S. Finer-Moore, Jeff Blaney, Robert M. Stroud, Jeanne A. Hardy, Alessio Ciulli, Tom L. Blundell, Chris Abell, Marcel L. Verdonk, Wijnand T. M. Mooij, Brian K. Shoichet, Brian Y. Feng, Kristin E. D. Coan, Mitsunori Kato, Sonja Braun-Sand, Arieh Warshel, Celia A. Schiffer, Donald Hamelberg, J. Andrew McCamm

Editor(s):

Robert Stroud, Janet Finer-Moore

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Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... T...

Computational methods impact all aspects of modern drug discovery and most notably these methods move rapidly from academic exercises to becoming drugs in clinical trials... This insightful book represents the experience and understanding of the global experts in the field and spotlights both the structural and medicinal chemistry aspects of drug design. The need to 'encode' the factors that determine adsorption, distribution, metabolism, excretion and toxicology are explored, as they remain the critical issues in this area of research. This indispensable resource provides the reader with: * A rich understanding of modern approaches to docking * A comparison and critical evaluation of state-of-the-art methods * Details on harnessing computational methods for both analysis and prediction * An insight into prediction potencies and protocols for unbiased evaluations of docking and scoring algorithms * Critical reviews of current fragment based methods with perceptive applications to kinases Addressing a wide range of uses of protein structures for drug discovery the Editors have created and essential reference for professionals in the pharmaceutical industry and moreover an indispensable core text for all graduate level courses covering molecular interactions and drug discovery.

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