The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

作者：Antony Williams, Chris Grulke, Jeff Edwards, Andrew D. McEachran, Kamel Mansouri, Nancy Baker, Grace Patlewicz, Imran Shah, John F. Wambaugh, Richard Judson, Ann M. Richard · 发表于：Journal of Cheminformatics · 年份：2017 · DOI：10.1186/s13321-017-0247-6 · 被引用次数：1193 · 研究领域：Metabolomics and Mass Spectrometry Studies、Advanced Chemical Sensor Technologies、Pharmaceutical and Antibiotic Environmental Impacts

Despite an abundance of online databases providing access to chemical data, there is increasing demand for high-quality, structure-curated, open data to meet the various needs of the environmental sciences and computational toxicology communities. The U.S. Environmental Protection Agency's (EPA) web-based CompTox Chemistry Dashboard is addressing these needs by integrating diverse types of relevant domain data through a cheminformatics layer, built upon a database of curated substances linked to chemical structures. These data include physicochemical, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay data, surfaced through an integration hub with link-outs to additional EPA data and public domain online resources. Batch searching allows for direct chemical identifier (ID) mapping and downloading of multiple data streams in several different formats. This facilitates fast access to available structure, property, toxicity, and bioassay data for collections of chemicals (hundreds to thousands at a time). Advanced search capabilities are available to support, for example, non-targeted analysis and identification of chemicals using mass spectrometry. The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been aggregated over the past 15 years by both manual and auto-curation techniques within EPA's DSSTox projec...