!!! The new version of VenomPred is available. Click here to predict a more comprehensive toxicological profile and information about the toxicophore !!!
VenomPred platform allows you to evaluate the potential mutagenic, hepatotoxic, carcinogenic and estrogenic effect of one or multiple small molecules, by using a combination of different machine learning models, to support drug discovery and development.
To use the platform, you must fill in the form below by providing the SMILES strings of the molecules to be analyzed. In case multiple compounds are submitted, please separate their SMILES strings with a comma and make sure there are no empty spaces!*
You can sketch the 2D structure of a molecule using the JMSE widget provided below
and get the corresponding SMILES by directly in the field below the widget.
After submitting your request, you will receive via email a pdf report and a csv file including the prediction results.
You can find an example of the pdf report here.
SMILES:
*Only 50 molecules can be submitted in a single request. If you need toxicity predictions for a larger number of molecules, please contact us at mmvsl.pisa@virgilio.it .
Citation
If you use VenomPred in your research, please use the following citation:
Galati, S.; Di Stefano, M.; Martinelli, E.; Macchia, M.; Martinelli, A.; Poli, G.; Tuccinardi, T. VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions. Int. J. Mol. Sci. 2022, 23, 2105. DOI:10.3390/ijms23042105