Quantitative Structure-Use Relationship (QSUR) Model Descriptors
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 |
|
53 |
epi_suite_physicochemical_properties.xlsx |
https://pasteur.epa.gov/uploads/508/epi_suite_physicochemical_properties.xlsx |
|
53 |
toxprint_structural_descriptors.xlsx |
https://pasteur.epa.gov/uploads/508/toxprint_structural_descriptors.xlsx |
Tags
- functional-use
- high-throughput-screening
- alternatives-assement
- expocast
- qsar
- consumer-products
- machine-learning-algorithms