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Grulke_EPA’s DSSTox Chemical Structure Database
The US Environmental Protection Agency’s (EPA) Distributed Structure-Searchable Toxicity (DSSTox) database, launched publicly in 2004, currently exceeds 875 K substances... -
Quantitative Structure-Use Relationship Model thresholds for Model Validation...
This file contains value of the model training set confusion matrix, domain of applicability evaluation based on training set to predicted chemicals structural similarity, and... -
Quantitative Structure-Use Relationship (QSUR) Model Descriptors
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... -
Functional Use Database (FUse)
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...