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Computational toxicology using the OpenTox application programming interface and Bioclipse

Egon L Willighagen1,2*, Nina Jeliazkova3, Barry Hardy4, Roland C Grafström2,5 and Ola Spjuth1

Author Affiliations

1 Department of Pharmaceutical Bioinformatics, Uppsala University, Uppsala, Sweden

2 Division of Molecular Toxicology, Institute of Environmental Medicine, Karolinska Institutet, Stockholm, Sweden

3 Ideaconsult Ltd, A. Kanchev 4, Sofia 1000, Bulgaria

4 Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland

5 VTT Technical Research Center of Finland, Medical Biotechnology, FI-20521 Turku, Finland

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BMC Research Notes 2011, 4:487 doi:10.1186/1756-0500-4-487

Published: 10 November 2011

Additional files

Additional file 1:

The structures of ten neurotoxins.

Format: SDF Size: 66KB Download file

Open Data

Additional file 2:

Bioclipse Scripting Language script to calculate a molecular descriptor. Bioclipse Scripting Language script to calculate the first molecular descriptor it finds on the OpenTox server Ambit2 for two structures created from the molecular line notation format SMILES. A similar script is available from MyExperiment at http://www.myexperiment.org/workflows/1646 webcite.

Format: JS Size: 1KB Download file

Open Data