STopTox app is based on statistically significant and externally predictive QSAR models of acute toxicity endpoints. The models were built using the largest properly curated database containing experimental data for each of the “6-pack” endpoints. So far, it is the only tool available for predicting all six acute toxicity tests that was developed using a highly curated dataset and following the best practices of development and validation of QSAR models.
Developed as a tool for identify putative acute systemic and topical toxicants. The models showed high predictive power with vigorous validation metrics, achieving balanced accuracy, sensitivity, and specificity ranging from 71 to 94%.
The probability maps allow the visualization of predicted fragment contribution. This method provides an easy interpretation of the predicted activity, allowing the user to easily propose structural modifications.
Click the right button on the whiteboard of the "Molecular Editor" and select "Paste MOL or SDF or SMILES"." SDF and MOL files are accepted.