M. Bohl, J. Dunbar, E. Gifford, D. Wild, P. Willett, D. Wilton
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Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries
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.
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