Metadata Files for Structure-based QSAR models to predict repeat dose toxicity points of departure

This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains metadata that you could use to make a model prediction. It does contain all of the code and a help file describing how to run the model.

This dataset is associated with the following publication: Pradeep, P., K. Paul-Friedman, and R. Judson. Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16(November 2020): 100139, (2020).

Data and Resources

Field Value
accessLevel public
bureauCode {020:00}
catalog_conformsTo https://project-open-data.cio.gov/v1.1/schema
identifier https://doi.org/10.23719/1520778
license https://pasteur.epa.gov/license/sciencehub-license-non-epa-generated.html
modified 2020-09-24
programCode {020:000}
publisher U.S. EPA Office of Research and Development (ORD)
publisher_hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
references {https://doi.org/10.1016/j.comtox.2020.100139}
resource-type Dataset
source_datajson_identifier true
source_hash f25ae75724ffa058a560f406361542e003e437ce
source_schema_version 1.1
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • amerigeo
  • amerigeoss
  • ckan
  • geo
  • geoss
  • national
  • north-america
  • point-of-departure
  • qsar
  • repeat-dose-toxicity
  • systemic-toxicity
  • united-states
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Richard Judson
maintainer_email judson.richard@epa.gov
metadata_created 2025-11-21T20:13:58.538710
metadata_modified 2025-11-21T20:13:58.538713
notes This paper describes a model to take chemical structures and predict a property (the point of departure) for a new chemical. No new data were generated. The contents of this zip file contains metadata that you could use to make a model prediction. It does contain all of the code and a help file describing how to run the model. This dataset is associated with the following publication: Pradeep, P., K. Paul-Friedman, and R. Judson. Structure-based QSAR Models to Predict Repeat Dose Toxicity Points of Departure. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16(November 2020): 100139, (2020).
num_resources 1
num_tags 12
title Metadata Files for Structure-based QSAR models to predict repeat dose toxicity points of departure