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Quantitative Structure-Use Relationship Model thresholds for Model Validation, Domain of Applicability, and Candidate Alternative Selection

Metadata Updated: November 12, 2020

This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and 75th percentile bioactivity index values for each QSUR model.

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-509
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 e99044b0-186d-41eb-993e-2f885ff037ab
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 ef943cb8628371f732f1509207a08c0129cd0627
Source Schema Version 1.1

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