Scaffold hunter: visual analysis of biological activity data
© Klein et al; licensee Chemistry Central Ltd. 2014
Published: 11 March 2014
Scaffold Hunter features the scaffold tree algorithm to provide hierarchical classification schemes and offers several interconnected views reflecting different aspects of the data. As a further extension state of the art clustering techniques are now included that allow, for example, to create subsets based on fingerprint similarity. A key concept of Scaffold Hunter is to support a cyclic, iterative knowledge discovery process, where it is possible to refine subsets, adjust the parameters of analysis algorithms or the mapping of property values to visual attributes.
We give an overview over the various views, the workflow concept and present an exemplary analysis of screening datasets targeting T. cruzi and T. brucei, the causative agent of sleeping sickness and Chagas disease, respectively. Scaffold Hunter is platform-independent and freely available under the terms of the GNU GPL v3 at http://scaffoldhunter.sourceforge.net/.
- Wetzel S, Klein K, Renner S, Rauh D, Oprea TI, Mutzel P, Waldmann H: Interactive exploration of chemical space with Scaffold Hunter. Nat Chem Biol. 2009, 5: 581-583. 10.1038/nchembio.187.View ArticleGoogle Scholar
- Klein K, Koch O, Kriege N, Mutzel P, Schäfer T: Visual Analysis of Biological Activity Data with Scaffold Hunter. Mol Inf. 2013,Google Scholar
This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.