We’ve built and validated QSAR models of seven physicochemical property endpoints, based on data made available by the US Environmental Protection Agency as part of its Toxicity Evaluation Software Tool (T.E.S.T.) package. The models were built with StarDrop’s Auto-Modeller module and are available to all StarDrop users free-of-charge.

The white paper “Additional Physicochemical Models for StarDrop” describes the data and methods used to build these models and their validation.

Please note that due to the fact that the EPA data sets are comprised of mainly small compounds, many ‘drug-like’ compounds fall outside of the ‘chemical spaces’ covered by the models. This can be identified by high uncertainty in the predicted values in StarDrop, e.g. ‘inf’ for the standard deviation. In these circumstances, the results should be interpreted with additional caution.

Installation

Download and save the zipped archive (Additional PhysChem Models for StarDrop.zip)
Right click on the file and select “Extract All” and choose a convenient place to save the models
The ReadMe.pdf file in the resulting directory provides detailed instructions on loading the models into StarDrop.

We’d welcome your comments and feedback.