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Model building in Bioclipse Decision Support applied to open datasets
AstraZeneca R&D.
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för farmaceutisk biovetenskap.ORCID-id: 0000-0002-8083-2864
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för farmaceutisk biovetenskap.
AstraZeneca R&D.
2012 (engelsk)Inngår i: Toxicology Letters, ISSN 0378-4274, E-ISSN 1879-3169, Vol. 211, nr Suppl., s. S62-Artikkel i tidsskrift, Meeting abstract (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2012. Vol. 211, nr Suppl., s. S62-
HSV kategori
Forskningsprogram
Bioinformatik
Identifikatorer
URN: urn:nbn:se:uu:diva-197845DOI: 10.1016/j.toxlet.2012.03.243OAI: oai:DiVA.org:uu-197845DiVA, id: diva2:614507
Konferanse
The 48th Congress of the European Societies of Toxicology, EUROTOX, 17-20 June, 2012, Stockholm, Sweden
Tilgjengelig fra: 2013-04-04 Laget: 2013-04-04 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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