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

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).