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Functional Use Database (FUse)

Metadata Updated: November 12, 2020

There are five different files for this dataset: 1. A dataset listing the reported functional uses of chemicals (FUse) 2. All 729 ToxPrint descriptors obtained from ChemoTyper for chemicals in FUse 3. All EPI Suite properties obtained for chemicals in FUse 4. The confusion matrix values, similarity thresholds, and bioactivity index for each model. 5. The functional use prediction, bioactivity index, and prediction classification (poor prediction, functional substitute, candidate alternative) for each Tox21 chemical.

This dataset is associated with the following publication: Phillips, K., J. Wambaugh, C. Grulke, K. Dionisio, and K. Isaacs. High-throughput screening of chemicals as functional substitutes using structure-based classification models. GREEN CHEMISTRY. Royal Society of Chemistry, Cambridge, UK, 19: 1063-1074, (2017).

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.1039/c6gc02744j

Dates

Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date November 12, 2020
Metadata Updated Date November 12, 2020
Publisher U.S. EPA Office of Research and Development (ORD)
Maintainer
Identifier A-wdcg-495
Data Last Modified 2016-11-30
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id 2681d54d-7fd6-4976-b6ff-60ac9c8e0185
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
Program Code 020:095
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents https://doi.org/10.1039/c6gc02744j
Source Datajson Identifier True
Source Hash 0dda5edd5d974b6ed9dc48ded43de5d9761fe94a
Source Schema Version 1.1

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