Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 52, Issue 2, Pages 373-379Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci2003957
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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.
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