Scaffold Hunter – Interactive Exploration of Chemical Space

  • Karsten Klein
  • Nils Kriege
  • Petra Mutzel
  • Herbert Waldmann
  • Stefan Wetzel
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5849)

Abstract

Scaffold Hunter is a Java-based software tool for the analysis of structure-related biochemical data. It facilitates the interactive exploration of chemical space by enabling generation of and navigation in a scaffold tree hierarchy annotated with various data. The graphical visualization of structural relationships allows to analyze large data sets, e.g., to correlate chemical structure and biochemical activity.

References

  1. 1.
    Schuffenhauer, A., Ertl, P., Roggo, S., Wetzel, S., Koch, M.A., Waldmann, H.: The scaffold tree - visualization of the scaffold universe by hierarchical scaffold classification. J. Chem. Inf. Model. 47(1), 47–58 (2007)CrossRefGoogle Scholar
  2. 2.
    Scaffold Hunter Project Webpage, http://sourceforge.net/projects/scaffoldhunter/
  3. 3.
    Wetzel, S., Klein, K., Renner, S., Rauh, D., Oprea, T.I., Mutzel, P., Waldmann, H.: Interactive exploration of chemical space with scaffold hunter. Nat. Chem. Biol. 5(8), 581–583 (2009)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2010

Authors and Affiliations

  • Karsten Klein
    • 1
  • Nils Kriege
    • 1
  • Petra Mutzel
    • 1
  • Herbert Waldmann
    • 2
  • Stefan Wetzel
    • 2
  1. 1.Technische Universität DortmundGermany
  2. 2.Max-Planck-Institute for Molecular PhysiologyDortmundGermany

Personalised recommendations