Model building in Bioclipse Decision Support applied to open datasets
Carlsson L, Spjuth O, Eklund M, Boyer S.
Model building in Bioclipse Decision Support applied to open datasets.
Toxicology Letters. 211, S62. (2012). DOI: 10.1016/j.toxlet.2012.03.243
Bioclipse Decision Support (DS) is a system capable of building predictive models of any collection of SAR data, and making them available in a simple user interface based on Bioclipse (www.bioclipse.net). The method is fast and uses Faulon Signatures as chemical descriptors together with a Support Vector Machine algorithm for QSAR model building. A key feature is the capability to visualize and interpret results by highlighting the substructures which contributed most to the prediction. This, together with very fast predictions, allows for editing chemical structures with instantly updated results. We here present the results from applying Bioclipse Decision Support to several open QSAR data sets, including endpoints from OpenTox and PubChem. The results show how to extract data from the sources and to build models which can be integrated with user specific models.