Delivering an informational hub for data POSTER_0329_2017_FINAL.pptx (958.47 kB)
Delivering an informational hub for data at the National Center for Computational Toxicology
The U.S. Environmental Protection Agency (EPA) Computational Toxicology
Program integrates advances in biology, chemistry, and computer science to help
prioritize chemicals for further research based on potential human health
risks. This work involves computational and data driven approaches that
integrate chemistry, exposure and biological data. These efforts have produced
rich data collections of chemical and bioassay data and resulted in the
development of numerous software tools for delivering the data to the
community. Much has been learned from the development of a disparate suite of
software applications and recent work has focused on the integration of the
various data sources into a new software architecture. This is intended to reduce
the learning curve for multiple applications, uses curated data sources to
improve data integration and recall and ultimately delivers better data in a
more consumable form for both the user visiting a website and to computers
visiting web services. The resulting application has been used to deliver the
CompTox chemistry dashboard. This application provides access to ~720,000
chemicals and associated experimental and predicted properties, high-throughput
screening data from the ToxCast project and product and functional use data for
thousands of chemicals. Flexible searching supports simple chemical identifier
look-up based on chemical name and CAS registry number (CASRN) and structure
identification is feasible using mass and formula based searching to support
mass spectrometrists performing non-targeted analysis. Batch-based searching
provides the user with the ability to look up large collections of chemical
data using inputs based on name, CASRN, InChIkeys and other identifiers and to
export associated information in a series of standard file formats. The CompTox
Chemistry Dashboard architecture and development approach has delivered a
foundation architecture on which to build new applications for use within the Agency
and for use by the research community. This poster will review the software
architecture, data streams and the present capabilities of the CompTox
Chemistry Dashboard. This
abstract does not reflect U.S. EPA policy.