Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives

Description

This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. 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).

Resources

Name Format Description Link
53 qsur_predictions_for_tox21_library.xlsx https://pasteur.epa.gov/uploads/510/qsur_predictions_for_tox21_library.xlsx

Tags

  • functional-use
  • high-throughput-screening
  • alternatives-assement
  • expocast
  • qsar
  • consumer-products
  • machine-learning-algorithms

Topics

Categories