Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Skip to content

Determining the Predictive Limit of QSAR Models

Metadata Updated: December 13, 2021

The research done to evaluate how the predictivity of models are effected by error in either the training or the test set is simple to describe conceptually. Benchmark datasets are downloaded from reputable sources. Then the datasets are split into training and test sets. Randomized error is added and then models created on both error laden and native training sets. Those models are used to predict both error laden and native test sets. Differences in standard statistics commonly used to assess predictivity are observed.

This dataset is associated with the following publication: Kolmar, S., and C. Grulke. The Effect of Noise on the Predictive Limit of QSAR Models. Journal of Cheminformatics. Springer, New York, NY, USA, 13: 92, (2021).

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/10.1186/s13321-021-00571-7

Dates

Metadata Created Date December 13, 2021
Metadata Updated Date December 13, 2021

Metadata Source

Harvested from EPA ScienceHub

Additional Metadata

Resource Type Dataset
Metadata Created Date December 13, 2021
Metadata Updated Date December 13, 2021
Publisher U.S. EPA Office of Research and Development (ORD)
Maintainer
Identifier https://doi.org/10.23719/1524279
Data Last Modified 2021-06-21
Public Access Level public
Bureau Code 020:00
Schema Version https://project-open-data.cio.gov/v1.1/schema
Harvest Object Id 69984512-3658-4577-8111-78e55077b15c
Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
Harvest Source Title EPA ScienceHub
License https://pasteur.epa.gov/license/sciencehub-license.html
Program Code 020:000
Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
Related Documents https://doi.org/10.1186/s13321-021-00571-7
Source Datajson Identifier True
Source Hash 980bb136a083e64c00da59d6bbf83b90c67b3e31
Source Schema Version 1.1

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