title: Analog series-based scaffolds: computational design and exploration of a new type of molecular scaffolds for medicinal chemistry.
abstract: OBJECTIVE
  Computational design of and systematic search for a new type of molecular scaffolds termed analog series-based scaffolds.
  
  
  METHODS
  From currently available bioactive compounds, analog series were systematically extracted, key compounds identified and new scaffolds isolated from them.
  
  
  RESULTS
  Using our computational approach, more than 12,000 scaffolds were extracted from bioactive compounds.
  
  
  CONCLUSIONS
  A new scaffold definition is introduced and a computational methodology developed to systematically identify such scaffolds, yielding a large freely available scaffold knowledge base.
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Dilyana
authors.initials: D
authors.lastname: Dimova
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Dagmar
authors.initials: D
authors.lastname: Stumpfe
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Ye
authors.initials: Y
authors.lastname: Hu
authors.affiliation: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors.forename: Jürgen
authors.initials: J
authors.lastname: Bajorath
keywords: analog series; analog series-based scaffold; framework; matched molecular pair; privileged substructure; scaffold