Scaffold Hunter : a comprehensive visual analytics framework for drug discovery

Kurzanzeige
dc.contributor.authorSchäfer, Till
dc.contributor.authorKriege, Nils
dc.contributor.authorHumbeck, Lina
dc.contributor.authorKlein, Karsten
dc.contributor.authorKoch, Oliver
dc.contributor.authorMutzel, Petra
dc.date.accessioned2017-05-23T13:19:58Z
dc.date.available2017-05-23T13:19:58Z
dc.date.issued2017-12eng
dc.description.abstractThe era of big data is influencing the way how rational drug discovery and the development of bioactive molecules is performed and versatile tools are needed to assist in molecular design workflows. Scaffold Hunter is a flexible visual analytics framework for the analysis of chemical compound data and combines techniques from several fields such as data mining and information visualization. The framework allows analyzing high-dimensional chemical compound data in an interactive fashion, combining intuitive visualizations with automated analysis methods including versatile clustering methods. Originally designed to analyze the scaffold tree, Scaffold Hunter is continuously revised and extended. We describe recent extensions that significantly increase the applicability for a variety of tasks.eng
dc.description.versionpublishedde
dc.identifier.doi10.1186/s13321-017-0213-3eng
dc.identifier.ppn488927749
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/39021
dc.language.isoengeng
dc.rightsAttribution 4.0 International
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectVisualization, Chemical space, Scaffold tree, Molecule cloud, Clusteringeng
dc.subject.ddc004eng
dc.titleScaffold Hunter : a comprehensive visual analytics framework for drug discoveryeng
dc.typeJOURNAL_ARTICLEde
dspace.entity.typePublication
kops.citation.bibtex
@article{Schafer2017-12Scaff-39021,
  year={2017},
  doi={10.1186/s13321-017-0213-3},
  title={Scaffold Hunter : a comprehensive visual analytics framework for drug discovery},
  volume={9},
  journal={Journal of Cheminformatics},
  author={Schäfer, Till and Kriege, Nils and Humbeck, Lina and Klein, Karsten and Koch, Oliver and Mutzel, Petra},
  note={Article Number: 28}
}
kops.citation.iso690SCHÄFER, Till, Nils KRIEGE, Lina HUMBECK, Karsten KLEIN, Oliver KOCH, Petra MUTZEL, 2017. Scaffold Hunter : a comprehensive visual analytics framework for drug discovery. In: Journal of Cheminformatics. 2017, 9, 28. eISSN 1758-2946. Available under: doi: 10.1186/s13321-017-0213-3deu
kops.citation.iso690SCHÄFER, Till, Nils KRIEGE, Lina HUMBECK, Karsten KLEIN, Oliver KOCH, Petra MUTZEL, 2017. Scaffold Hunter : a comprehensive visual analytics framework for drug discovery. In: Journal of Cheminformatics. 2017, 9, 28. eISSN 1758-2946. Available under: doi: 10.1186/s13321-017-0213-3eng
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