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Updated: May 26, 2026

Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
Published on: May 16, 2021
Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT
Uta Lessel1, Bernd Wellenzohn, J Robert Fischer
1Department of Lead Identification and Optimization Support, Boehringer Ingelheim Pharma GmbH & Co. KG , Birkendorfer Str. 65, 88397 Biberach an der Riss, Germany. Uta.Lessel@boehringer-ingelheim.com
Abstract:
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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