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Structure-Based Drug Design pp 15–26Cite as

The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data

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Part of the book series: NATO ASI Series ((NSSE,volume 352))

Abstract

Rational molecular design, whether it is aimed at generating novel pharmaceuticals, agrochemicals or other bioactives, is at heart a knowledge-based activity. At the structural level, the molecular modeller requires answers to some very basic questions about any proposed lead molecule:

  • How big is this molecule — what are its molecular dimensions?

  • What shape is this molecule — what is its likely conformation(s) and what are the relative conformations of its functional substructures?

  • How is this molecule likely to interact at its binding site (if this structure is known), or can this molecule mimic the ligand binding properties of existing known actives?

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References

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Author information

Authors and Affiliations

  1. Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, England

    Frank H. Allen & Nigel A. Pitchford

Authors
  1. Frank H. Allen
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  2. Nigel A. Pitchford
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Editor information

Editors and Affiliations

  1. Department of Chemistry, University of Victoria, Victoria, B.C., Canada

    Penelope W. Codding

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© 1998 Springer Science+Business Media Dordrecht

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Allen, F.H., Pitchford, N.A. (1998). The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data. In: Codding, P.W. (eds) Structure-Based Drug Design. NATO ASI Series, vol 352. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-9028-0_2

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  • DOI: https://doi.org/10.1007/978-94-015-9028-0_2

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-90-481-5078-6

  • Online ISBN: 978-94-015-9028-0

  • eBook Packages: Springer Book Archive

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