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Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
Citation:
Lowe, C. AND A. Williams. Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 61(2):565-570, (2021). https://doi.org/10.1021/acs.jcim.0c01273
Impact/Purpose:
A number of public chemical databases are available to researchers, although these databases may contain structural inconsistencies or lack key information necessary for environmental research. The US-EPA CompTox Chemicals Dashboard provides a publicly accessible web-interface to a number of the EPA’s databases and tools from the Center for Computational Toxicology and Exposure including the Distributed Structure-Searchable Toxicity (DSSTox) database, the ToxVal database and the invitrodb bioactivity database, as well as a number of environmental research-relevant tools. The Dashboard’s batch search feature allows researchers to search multiple chemical identifiers via a single query, allowing for high-throughput access to these data and other associated information.
Description:
The core goal of cheminformatics is to efficiently store robust and accurate chemical information and make it accessible for drug discovery, environmental analysis, and the development of prediction models including quantitative structure-activity relationships (QSAR). The U.S. Environmental Protection Agency (EPA) has developed a web-based application, the CompTox Chemicals Dashboard, which provides access to a compilation of data generated within the agency and sourced from public databases and literature and to utilities for real-time QSAR prediction and chemical read-across. While the vast majority of online tools only allow interrogation of chemicals one at a time, the Dashboard provides a batch search feature that allows for the sourcing of data based on thousands of chemical inputs at one time, by chemical identifier (e.g., names, Chemical Abstract Service registry numbers, or InChIKeys), or by mass or molecular formulas. Chemical information that can then be sourced via the batch search includes chemical identifiers and structures; intrinsic, physicochemical and fate and transport properties; in vitro and in vivo toxicity data; and the presence in environmentally relevant lists. We outline how to use the batch search feature and provide an overview regarding the type of information that can be sourced by considering a series of typical-use questions.
URLs/Downloads:
DOI: Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
https://pubmed.ncbi.nlm.nih.gov/33481596/