Multifaceted Roles of Crystallography in Modern Drug Discovery

The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surfac

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Multifaceted Roles of Crystallography in Modern Drug Discovery

Edited by Giovanna Scapin Disha Patel Eddy Arnold

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Multifaceted Roles of Crystallography in Modern Drug Discovery

NATO Science for Peace and Security Series This Series presents the results of scientific meetings supported under the NATO Programme: Science for Peace and Security (SPS). The NATO SPS Programme supports meetings in the following Key Priority areas: (1) Defence Against Terrorism; (2) Countering other Threats to Security and (3) NATO, Partner and Mediterranean Dialogue Country Priorities. The types of meeting supported are generally “Advanced Study Institutes” and “Advanced Research Workshops”. The NATO SPS Series collects together the results of these meetings. The meetings are co-organized by scientists from NATO countries and scientists from NATO’s “Partner” or “Mediterranean Dialogue” countries. The observations and recommendations made at the meetings, as well as the contents of the volumes in the Series, reflect those of participants and contributors only; they should not necessarily be regarded as reflecting NATO views or policy. Advanced Study Institutes (ASI) are high-level tutorial courses to convey the latest developments in a subject to an advanced-level audience Advanced Research Workshops (ARW) are expert meetings where an intense but informal exchange of views at the frontiers of a subject aims at identifying directions for future action Following a transformation of the programme in 2006 the Series has been re-named and re-organised. Recent volumes on topics not related to security, which result from meetings supported under the programme earlier, may be found in the NATO Science Series. The Series is published by IOS Press, Amsterdam, and Springer, Dordrecht, in conjunction with the NATO Emerging Security Challenges Division. Sub-Series A. B. C. D. E.

Chemistry and Biology Physics and Biophysics Environmental Security Information and Communication Security Human and Societal Dynamics

http://www.nato.int/science http://www.springer.com http://www.iospress.nl

Series A: Chemistry and Biology

Springer Springer Springer IOS Press IOS Press

Multifaceted Roles of Crystallography in Modern Drug Discovery edited by

Giovanna Scapin Structural Chemistry Department Merck & Co., Inc. Kenilworth, NJ, USA

Disha Patel Center for Advanced Biotechnology and Medicine, and Rutgers University Piscataway, NJ, USA and

Eddy Arnold Center for Advanced Biotechnology and Medicine, and Rutgers University Piscataway, NJ, USA

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Published in Cooperation with NATO Emerging Security Challenges Division

Proceedings of the NATO Advanced Study Institute on Crystallography in Drug Discovery: a Tool against CBRN Agents Erice, Italy 30 May – 8 June, 2014

Library of Congress Control Number: 2015933681

ISBN 978-94-017-9724-5 (PB) ISBN 978-94-017-9718-4 (HB) ISBN 978-94-017-9719-1 (e-book) DOI 10.1007/978-94-017-9719-1 Published by Springer, P.O. Box 17, 3300 AA Dordrecht, The Netherlands.

www.springer.com Printed on acid-free paper All R