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

By M. Bohl, J. Dunbar, E.M. Gifford, T. Heritage, D.J. Wild, P. Willett and D.J. Wilton

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

Publisher: Wiley
Year: 2003
OAI identifier: oai:eprints.whiterose.ac.uk:3571

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