title: Structural diversity and potency range distribution of scaffolds from compounds active against current pharmaceutical targets.
abstract: OBJECTIVE
  Large numbers of biologically active compounds are available from which scaffolds (core structures) can be isolated and compared focusing on structural, potency and promiscuity criteria.
  
  
  RESULTS
  A computational analysis has been carried out to characterize all scaffolds and cyclic skeletons contained in currently available compounds from medicinal chemistry sources. Compounds active against hundreds of pharmaceutical targets were found to contain many structurally distinct scaffolds and cyclic skeletons. For given targets, these scaffolds often represent highly potent compounds.
  
  
  CONCLUSIONS
  There is an abundance of scaffold diversity among specifically active compounds indicating that many pharmaceutically relevant proteins are highly permissive small molecular targets. These findings have several implications for drug discovery and design.
authors: 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: Shilva
authors: S
authors: Kayastha
authors: Dilyana
authors: D
authors: Dimova
authors: Dagmar
authors: D
authors: Stumpfe
authors: Jürgen
authors: J
authors: Bajorath
mesh_terms: D002626:Chemistry, Pharmaceutical; D055808:Drug Discovery; D006801:Humans; D015394:Molecular Structure; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D054852:Small Molecule Libraries