There are five different files for this dataset: 1. A dataset listing the reported functional uses of chemicals (FUse) 2. All 729 ToxPrint descriptors obtained from ChemoTyper for chemicals in FUse 3. All EPI Suite properties obtained for chemicals in FUse 4. The confusion matrix values, similarity thresholds, and bioactivity index for each model. 5. The functional use prediction, bioactivity index, and prediction classification (poor prediction, functional substitute, candidate alternative) for each Tox21 chemical. 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).