Description
This data set contains ToxPrint finger prints for all chemicals in FUse that had QSAR-ready SMILES strings as well as select physicochemical properties from the Estimation Program Interface Suite (EPI Suite) program.
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 |
|---|---|---|---|
| epi_suite_physicochemical_properties.xlsx | XLS | epi_suite_physicochemical_properties.xlsx | Open resource |
| toxprint_structural_descriptors.xlsx | XLS | toxprint_structural_descriptors.xlsx | Open resource |