Predictive Toxicology - Data

Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network

The best public source of standardised high quality toxicity data is at present the Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network maintained by the U.S. Environmental Protection Agency. It contains datasets for carcinogenicity, fathead minnow aquatic toxicity, maximum recommended daily dose, estrogen receptor binding affinities and links to external databases that have adopted DSSTox standards.

Archived Data

Data from our projects and publications for archival purposes under the Creative Commons Attribution-ShareAlike 2.5 License. As we do not maintain these datasets actively, we strongly suggest to use DSSTox data for predictive toxicology projects.

You can download toxicity related data files from this website: click on the items below or view the top level of the data directory directly.

Mutagenicity Data and Molecular Properties for CPDB Compounds
C. Helma, T. Cramer, S. Kramer and L. DeRaedt:
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds, J. Chem. Inf. Comput. Sci. 44, 1402-1411, 2004
Predictive Toxicology Challenge 2000 - 2001
Helma C, Kramer S:
A Survey of the Predictive Toxicology Challenge 2000-2001, Bioinformatics 19, 1179-1182, 2003

Toivonen H, Srinivasan A, King RD, Kramer S, Helma C:
Statistical Evaluation of The Predictive Toxicology Challenge 2000-2001, Bioinformatics 19, 1183-1193, 2003
- fda: Joseph F. Contrera, Abigail C. Jacobs, and Joseph J. DeGeorge: Carcinogenicity Testing and the Evaluation of Regulatory Requirements for Pharmaceuticals, Regulatory Toxicology and Pharmacology 25, 130-145 (1997) (Pharmaceuticals with Rat and Mouse Carcinogenicity Studies)
- ntp: National Toxicology Program (http://ntp-server.niehs.nih.gov/)
Carcinogenic Potency Database (CPDB) (http://potency.berkeley.edu/cpdb.html)
Gottmann E, Kramer S, Pfahringer B, Helma C:
Data Quality in Predictive Toxicology: Reproducibility of Rodent Carcinogenicity Experiments, Environ Health Perspect 109, 509-514, 2001
Structural and Toxicity Databases on the Web
Outdated list for the manuscript: Helma C, Kramer S, Pfahringer B, Gottmann E: Data Quality in Predictive Toxicology: Identification of Chemical Structures and Calculation of Chemical Descriptors, Environ Health Perspect 108, 1029-1033, 2000
Genetic Activity Profiles (http://www.epa.gov/gap-db/)