DSSTox

Focusing on carcinogenicity model, predictions could be done using six different models based on DSSTox datasets to make a qualitative evaluation of carcinogenicity on hamster, mouse, rat, and cells. 

Note 1 - DSSTox carcinogenic potency DBS MultiCellCall 2 - DSSTox carcinogenic potency DBS Rat 3 - DSSTox carcinogenic potency DBS SingleCell ... 

DSSTox www.epa.gov/ncct/dsstox Collection of curated chemical structures linked to data in a form that can be used for computational analyses... 

CHEMOMENTUM is working with the XML standard. XML has been identified as the preferable standard within the information technology community for QSAR (see for instance the US EPA DSSTox database and the EC projects CHEMOMENTUM, DEMETRA, and OpenMolGRID). 

A second initiative is being developed by Dr. Ann Richard and coworkers at the EPA. The Distributed Structure-Searchable Toxicity (DSSTox) public database network is a flexible community-supported, web-based approach for the collation of data. It is based on the SDF format for the representation of chemical structure. It is intended to enable decentralized, free public access to toxicity data files. This should allow users from different disciplines to be linked. Public, commercial, industry, and academic groups have also been asked to contribute to, and expand, the DSSTox public database network. Data from potentially any toxicological endpoint can be collated in the DSSTox public database network, including both human health, and environmental endpoints (Richard et al 2002 Richard and Williams, 2002). 

Richard, A.M. and Williams, C.R., Distributed Structure-Searchable Toxicity (DSSTox) database network a proposal, Mutation Res., 499, 27-52, 2002. 

EPA. (2005b), DSSTox Public Database Network. Accessed online at http //www.epa.gov/ nheerl/dsstox/... 

Richard AM, Williams CR. Distributed structure-searchable toxicity (DSSTox) public database network A proposal. Mutat Res 2002 499 27-52. 

Distributed Structure-Searchable Toxicity (DSSTox) public database network by the US EPA, as well as GeneTox and ECOTOX [28],... 

The Distributed Structure-Searchable Toxicity (DSSTox) Database Network is a public database containing more than 1000 molecules annotated with toxicity data. The database can be searched online. The chemical structures can also be downloaded from the web site for analysis (vide infra). 

FIGURE 2.3 Chemical space of three databases obtained by principal component analysis of six (scaled) physicochemical properties. The first two principal components (PCI and PC2) plotted here account for 77.2% of the variance (A) three databases superimposed (B) 1216 compounds from the Distributed Structure-Searchable Toxicity (DSSTox ) (C) 92 nutraceuticals (O) and (D) 1490 drugs from DrugBank ( ). 

TABLE 2.3 Summary of the distribution of the six physicochemical properties used to compare DSSTox, nutraceuticals, and drug databases... 

Rat carcinogenicity is another important measure of toxicity reported in one of the DSSTox databases. TD50 is the daily dose that will induce tumors in half of the test animals that would have remained tumor free at zero dose [57]. The median TD50... 

The DSSTox web site also provides a database for Salmonella mutagenicity with 506 molecules approximately half of which are designated as positive for mutagenicity [57]. In addition, Simulations Plus, Inc., has a database with approximately 5000 molecules that covers 10 strains of bacterial mutagenesis. 

US EPA (2008). Distributed Structure-Searchable Toxicity (DSSTox) Database Network, Vol. 2008. Vogt, A., and Lazo, J. S. (2007). Implementation of high-content assay for inhibitors of mitogen-activated protein kinase phosphatases. Methods 42, 268-277. 

DSSTox Distributed Structure-Searchable Toxicity Database Network. Distributed toxicity databases, which is focused on structure search, upload and the standardization of the structural information associated with toxicity data http //www.epa. gov/ncct/dsstox/index.html... 

MRTD database, http //www.epa.gov/neet/dsstox/sdf fdamdd.html. Accessed 8 May 2013 Mitchell JA, Warner TD (2005) Diseontinuation of Vioxx. The Lancet 365 27-28. doi 10.1016/SO 140-6736(04)17659-9... 

DSSTox. (2008). http //www.epa.gov/nheerl/dsstox/ About.html. 

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