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The needs for chemistry standards, database tools and data curation at the chemical-biology interface (SLAS meeting)
Williams, A., K. Mansouri, Chris Grulke, AND A. Richard. The needs for chemistry standards, database tools and data curation at the chemical-biology interface (SLAS meeting). Presented at SLAS 2016, San Diego, CA, January 23 - 27, 2016. https://doi.org/10.23645/epacomptox.5063233
Presentation at SLAS 2016 http://www.slas2016.org/ - This presentation will be made at a session at SLAS 2016 in an Informatics Session regarding data quality, access and visualization. This presentation will highlight the efforts we have been making to curate EPISuite data and the development of the iCSS Chemistry dashboard
This presentation will highlight known challenges with the production of high quality chemical databases and outline recent efforts made to address these challenges. Specific examples will be provided illustrating these challenges within the U.S. Environmental Protection Agency (EPA) Computational Toxicology Program. This includes consolidating EPA’s ACToR and DSSTox databases, augmenting computed properties and list search features, and introducing quality metrics to assess confidence in chemical structure assignments across hundreds of thousands of chemical substance records. The past decade has seen enormous investments in the generation and release of data from studies of chemicals and their toxicological effects. There is, however, commonly little concern given to provenance and, more generally, to the quality of the data. The presentation will emphasize the importance of rigorous data review procedures, progress in web-based public access to accurate chemical data sets for use in predictive modeling, and the benefits that these efforts will deliver to toxicologists to embrace the “Big Data” era. This abstract does not necessarily represent the views of the U.S. Environmental Protection Agency.
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ANTONY WILLIAMS SLAS_2016_FINAL.PDF (PDF, NA pp, 2201.25 KB, about PDF)