Quantitative Structure-Use Relationship (QSUR) Model Descriptors

Metadata Updated: February 13, 2019

This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite (EPI Suite) program.

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




Metadata Created Date March 28, 2017
Metadata Updated Date February 13, 2019

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date March 28, 2017
Metadata Updated Date February 13, 2019
Publisher U.S. EPA Office of Research and Development (ORD)
Unique Identifier A-wdcg-508
Katherine Phillips
Maintainer Email
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id ac026041-6d7e-43c4-86d8-77a06ea4ea98
Harvest Source Id cf9b0004-f9fd-420e-bade-a86839e82acf
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
Data Last Modified 2016-11-30
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://dx.doi.org/10.1039/c6gc02744j
Source Datajson Identifier True
Source Hash da0f06ec0906765e2c0dfe27c273995234037c1f
Source Schema Version 1.1

Didn't find what you're looking for? Suggest a dataset here.