Publikation: Scaffold Hunter : a comprehensive visual analytics framework for drug discovery
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2017
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Journal of Cheminformatics. 2017, 9, 28. eISSN 1758-2946. Available under: doi: 10.1186/s13321-017-0213-3
Zusammenfassung
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.
Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
004 Informatik
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Visualization, Chemical space, Scaffold tree, Molecule cloud, Clustering
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SCHÄFER, 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/s13321-017-0213-3BibTex
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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},
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