OwnerUnited State Environmental Protection Agency - view all
Update frequencyunknown
Last updatedabout 1 year ago
Format
Overviewalternatives assementconsumer productsexpocastfunctional usehigh-throughput screeningmachine learning algorithmsqsar
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).
Additional Information
KeyValue
dcat_modified2016-11-30
dcat_publisher_nameU.S. EPA Office of Research and Development (ORD)
guidA-wdcg-508
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