title: Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT.
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.
authors.affiliation: Department 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
authors.forename: Uta
authors.initials: U
authors.lastname: Lessel
authors.forename: Bernd
authors.initials: B
authors.lastname: Wellenzohn
authors.forename: J Robert
authors.initials: JR
authors.lastname: Fischer
authors.forename: Matthias
authors.initials: M
authors.lastname: Rarey
mesh_terms: D020650:Combinatorial Chemistry Techniques; D051357:Cyclin-Dependent Kinase 2 / Q000187:drug effects; D015195:Drug Design; D006801:Humans; D054852:Small Molecule Libraries; D012984:Software
chemical_list: D054852:Small Molecule Libraries; C495894:CDK2 protein, human; D051357:Cyclin-Dependent Kinase 2