Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries

Bohl, M., Dunbar, J., Gifford, E.M., Heritage, T., Wild, D.J., Willett, P. and Wilton, D.J. (2003) Scaffold searching: automated identification of similar ring systems for the design of combinatorial libraries. Quantitative Structure-Activity Relationships, 21 (6). pp. 590-597. ISSN 1611-0218

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Abstract

Rigid ring systems can be used to position receptor-binding functional groups in 3D space and they thus play an increasingly important role in the design of combinatorial libraries. This paper discusses the use of shape-similarity methods to identify ring systems that are structurally similar to, and aligned with, a user-defined target ring system. These systems can be used as alternative scaffolds for the construction of a combinatorial library.

Item Type:	Article
Copyright, Publisher and Additional Information:	© 2003 Wiley. This is an author produced version of a paper published in Quantitative structure-activity relationships. Uploaded in accordance with the publisher's self-archiving policy.
Academic Units:	The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield)
Depositing User:	Sherpa Assistant
Date Deposited:	11 Jan 2008 15:45
Last Modified:	08 Feb 2013 16:55
Published Version:	http://dx.doi.org/10.1002/qsar.200290001
Status:	Published
Publisher:	Wiley
Refereed:	Yes
Identification Number:	10.1002/qsar.200290001
URI:	http://eprints.whiterose.ac.uk/id/eprint/3571

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