Design of combinatorial libraries for the exploration of virtual hits from fragment space searches with LoFT

Link:
Autor/in:
Erscheinungsjahr:
2012
Medientyp:
Text
Schlagworte:
  • Drug Discovery
  • Screening
  • Chemical space
  • Quantitative Structure-Activity Relationship
  • Pharmaceutical Preparations
  • Drug Discovery
  • Screening
  • Chemical space
  • Quantitative Structure-Activity Relationship
  • Pharmaceutical Preparations
Beschreibung:
  • 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.
Lizenz:
  • info:eu-repo/semantics/restrictedAccess
Quellsystem:
Forschungsinformationssystem der UHH

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Quelldatensatz
oai:www.edit.fis.uni-hamburg.de:publications/3ee8fc36-37ac-41b2-9833-0372c4cf4b58