Scaffold Hunter – Interactive Exploration of Chemical Space

Klein, Karsten and Kriege, Nils and Mutzel, Petra and Waldmann, Herbert and Wetzel, Stefan (2010) Scaffold Hunter – Interactive Exploration of Chemical Space. In: Graph Drawing 17th International Symposium, GD 2009, September 22-25, 2009, Chicago, IL, USA , pp. 426-427 (Official URL: http://dx.doi.org/10.1007/978-3-642-11805-0_47).

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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.

Item Type:Conference Paper
Additional Information:10.1007/978-3-642-11805-0_47
Classifications:S Software and Systems > S.120 Visualization
J Applications > J.999 Others
ID Code:1094

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References

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)

Scaffold Hunter Project Webpage, http://sourceforge.net/projects/scaffoldhunter/

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)