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Quantitative Structure-Use Relationship (QSUR) Model Descriptors

Metadata Updated: November 12, 2020

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 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)
Identifier A-wdcg-508
Data Last Modified 2016-11-30
Public Access Level public
Bureau Code 020:00
Schema Version
Harvest Object Id b99a8af3-2ec6-4998-b628-b436bb8dd086
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
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
Source Datajson Identifier True
Source Hash 905a590218d7d0350e6892925b4eb8c40c99ea43
Source Schema Version 1.1

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