Structural alerts for protein binding
The JRC dataset (doi: 10.1016/j.tiv.2016.07.014) includes reported outcomes in chemico, in vitro and in vivo tests for skin sensitisation.  The Tox21 dataset was downloaded from the EPA CompTox Chemicals Dashboard (available at: https://comptox.epa.gov/dashboard/chemical_lists/TOX21SL) and was filtered to retain …