Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT

A case study is presented illustrating the design of a focused CDK2 library. The scaffold of the library was detected by a feature trees search in a fragment space based on reactions from combinatorial chemistry. For the design the software LoFT (Library optimizer using Feature Trees) was used. The...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2012-02, Vol.52 (2), p.373-379
Main Authors: Lessel, Uta, Wellenzohn, Bernd, Fischer, J. Robert, Rarey, Matthias
Format: Article
Language:English
Subjects:
3-D technology
Applied sciences
Chemistry
Combinatorial Chemistry Techniques
Computer science
control theory
systems
Cyclin-Dependent Kinase 2 - drug effects
Drug Design
Exact sciences and technology
Humans
Simulation
Small Molecule Libraries
Software
Software engineering
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Summary:A case study is presented illustrating the design of a focused CDK2 library. The scaffold of the library was detected by a feature trees search in a fragment space based on reactions from combinatorial chemistry. For the design the software LoFT (Library optimizer using Feature Trees) was used. The special feature called FTMatch was applied to restrict the parts of the queries where the reagents are permitted to match. This way a 3D scoring function could be simulated. Results were compared with alternative designs by GOLD docking and ROCS 3D alignments.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci2003957