Predictive Modelling

NovaMechanics Ltd has developed a fully validated model for the prediction of the cytotoxic effects of a wide range of compounds that can be used in the risk assessment of compounds in a drug design process. This QSTR model is based on the calculation of molecular descriptors of the compounds that are later connected to their toxicity. In order to facilitate scientific research, this model can be freely accessed through the user-friendly environment of the Enalos Cloud platform, as a ready-to-use web-service (, but also via the Enalos Suite, in order to perform toxicity assessment of novel compounds.

The user can sketch several molecules in the Enalos Suite sketcher, or transfer their SMILES and execute the MouseTox function.

The results are presented in an .xls file and provide information about the ‘Class’ of the predictions (active/inactive) and whether the predictions are within the applicability domain; namely the predictions for the compounds that fall out the model’s applicability domain limits cannot be considered reliable.