|chemTox Input Requirements||Chemical structure, e.g. SMILES, mol or sdf|
|chemTox Data Delivery||Predicted toxicity measures: Ames mutagenicity, rat acute dose LD50 following iv or po administration
Predicted aqueous solubility
A virtual screening tool for predicting toxicity from chemical structure alone.
chemTox is implemented as a node for the KNIME analytics platform which executes a model of the workflow illustrated in Figure 1 below.
KNIME can be downloaded easily and for free. Cyprotex then provide the bespoke toxicity modules (chemTox) for the KNIME platform.
The following properties are reported:
Output is a KNIME data table facilitating saving to a file or database, or using the predictions as inputs to subsequent workflow steps.
Receiver operating characteristic (ROC) plots for classification of rat acute LD50 following oral administration. (a) LD50 < 5mg/kg (b). LD50 < 50mg/kg (c). LD50 < 300mg/kg.
|Area under the ROC curve||0.905|
Model variants can be generated having different balance of sensitivity and specificity to suit different screening requirements.
Contact firstname.lastname@example.org for a demo