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

Description

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).

Resources

Name Format Description Link
53 qsur_model_rankings_and_thresholds.xlsx https://pasteur.epa.gov/uploads/509/qsur_model_rankings_and_thresholds.xlsx

Tags

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

Topics

Categories