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Title Drug design strategies [electronic resource] : computational techniques and applications / editors, Lee Banting and Tim Clark.
Publication Info. Cambridge, U.K. : Royal Society of Chemistry, 2012.
Location Call No. Status Notes
 Libraries Electronic Books  ELECTRONIC BOOK-Knovel    AVAIL. ONLINE
Description 1 online resource (x, 239 p.) : ill.
Series RSC drug discovery series ; 20.
Bibliography Includes bibliographical references and index.
Summary This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems.The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.
Note Description based on print version record.
Subject Drug Design.
Computer Simulation.
Drugs -- Design -- Computer simulation.
Added Author Banting, Lee.
Clark, Tim, 1949-
Related To Print version: Drug design strategies. Cambridge : Royal Society of Chemistry, 2012 9781849731676 (OCoLC)759585091
ISBN 9781849733403 (electronic bk.)
1849733406 (electronic bk.)
9781621981398 (electronic bk.)
1621981398 (electronic bk.)
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