Schäfer, Till
[VerfasserIn];
Kriege, Nils
[VerfasserIn];
Humbeck, Lina
[VerfasserIn];
Klein, Karsten
[VerfasserIn];
Koch, Oliver
[VerfasserIn];
Mutzel, Petra
[VerfasserIn]
Scaffold Hunter : a comprehensive visual analytics framework for drug discovery
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Medientyp:
E-Artikel;
Sonstige Veröffentlichung
Titel:
Scaffold Hunter : a comprehensive visual analytics framework for drug discovery
Beteiligte:
Schäfer, Till
[VerfasserIn];
Kriege, Nils
[VerfasserIn];
Humbeck, Lina
[VerfasserIn];
Klein, Karsten
[VerfasserIn];
Koch, Oliver
[VerfasserIn];
Mutzel, Petra
[VerfasserIn]
Erschienen:
KOPS - The Institutional Repository of the University of Konstanz, 2017
Erschienen in:Journal of Cheminformatics. 2017, 9, 28. eISSN 1758-2946. Available under: doi:10.1186/s13321-017-0213-3
Anmerkungen:
Diese Datenquelle enthält auch Bestandsnachweise, die nicht zu einem Volltext führen.
Beschreibung:
The 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. ; published ; published