Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard
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| Titel: | Enabling High-Throughput Searches for Multiple Chemical Data Using the U.S.-EPA CompTox Chemicals Dashboard |
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| Autoren: | Charles N. Lowe, Antony J. Williams |
| Quelle: | Journal of Chemical Information and Modeling. 61:565-570 |
| Verlagsinformationen: | American Chemical Society (ACS), 2021. |
| Publikationsjahr: | 2021 |
| Schlagwörter: | 0301 basic medicine, Chemical Sciences not elsewhere classified, Environmental Protection Agency, Databases, Factual, Information Systems not elsewhere classified, Quantitative Structure-Activity Relationship, Biochemistry, sourced, Inorganic Chemistry, 03 medical and health sciences, Sociology, Space Science, Environmental Sciences not elsewhere classified, Genetics, United States Environmental Protection Agency, Pharmacology, 0303 health sciences, Enabling High-Throughput Searches, Multiple Chemical Data, Ecology, QSAR, U.S.-EPA CompTox Chemicals Dashboard, United States, vivo toxicity data, 3. Good health, chemical information, Chemical Abstract Service registry, CompTox Chemicals Dashboard, batch search feature, Developmental Biology, Biological Sciences not elsewhere classified |
| Beschreibung: | 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. |
| Publikationsart: | Article |
| Sprache: | English |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.0c01273 |
| DOI: | 10.1021/acs.jcim.0c01273.s002 |
| Zugangs-URL: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8630643 https://pubmed.ncbi.nlm.nih.gov/33481596 https://dblp.uni-trier.de/db/journals/jcisd/jcisd61.html#LoweW21 https://pubs.acs.org/doi/10.1021/acs.jcim.0c01273 https://www.ncbi.nlm.nih.gov/pubmed/33481596 https://doi.org/10.1021/acs.jcim.0c01273 |
| Rights: | CC BY NC URL: https://doi.org/10.15223/policy-001 |
| Dokumentencode: | edsair.doi.dedup.....caa004d9e825f3d4d9ea2a93f285379f |
| Datenbank: | OpenAIRE |
Nájsť tento článok vo Web of Science | Abstract: | 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. |
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| ISSN: | 1549960X 15499596 |
| DOI: | 10.1021/acs.jcim.0c01273 |