Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries | Zendy

Bohl Martin | Zendy; Dunbar James | Zendy; Gifford Eric M. | Zendy; Heritage Trevor | Zendy; Wild David J. | Zendy; Willett Peter | Zendy; Wilton David J. | Zendy

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Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries

Author(s) -

Bohl Martin,

Dunbar James,

Gifford Eric M.,

Heritage Trevor,

Wild David J.,

Willett Peter,

Wilton David J.

Publication year - 2002

Publication title -

quantitative structure‐activity relationships

Language(s) - English

Resource type - Journals

eISSN - 1521-3838

pISSN - 0931-8771

DOI - 10.1002/qsar.200290001

Subject(s) - ring (chemistry) , scaffold , identification (biology) , computer science , similarity (geometry) , position (finance) , combinatorial method , mathematics , artificial intelligence , chemistry , combinatorics , biology , programming language , botany , organic chemistry , finance , economics , image (mathematics)

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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