CYTOSAFE
Predict cytotoxicity with
explainable AI
Machine learning web server for predicting in vitro cytotoxicity across BALB/c 3T3 and HEK-293 cell lines with SHAP-based mechanistic explanations and applicability domain assessment.
CytoSafe predicts the cytotoxic potential of chemical compounds against two widely used cell lines in toxicology screening: BALB/c 3T3 (mouse embryonic fibroblasts) and HEK-293 (human embryonic kidney cells). The dual-cell-line approach enables cross-species comparison of cytotoxicity profiles.
Each prediction includes a confidence score, applicability domain assessment based on chemical similarity, and optional SHAP explanations that highlight the molecular substructures driving the prediction. This enables transparent, interpretable, and reliable cytotoxicity screening for drug discovery and chemical safety assessment.
CYTOSAFE
DUAL CELL LINE PREDICTION
CytoSafe simultaneously predicts cytotoxicity for BALB/c 3T3 (mouse fibroblast) and HEK-293 (human kidney) cell lines, providing a comprehensive safety profile for your compounds.
HIGH ACCURACY
Built on rigorously validated machine learning models, CytoSafe delivers reliable cytotoxicity predictions with high balanced accuracy on external validation sets.
APPLICABILITY DOMAIN
Each prediction includes an applicability domain assessment using similarity-based analysis, helping you understand whether the compound falls within the model's reliable prediction space.
SHAP EXPLANATIONS
Generate SHAP-based explanations that highlight the molecular substructures driving the cytotoxicity prediction, enabling mechanistic interpretation of results.
REGULATORY ALIGNED
CytoSafe follows best practices for QSAR model development, including defined endpoints, validated algorithms, and applicability domain characterization.
IN VITRO ALTERNATIVE
Supports the 3Rs principles by providing computational predictions as an alternative or complement to in vitro cytotoxicity assays, reducing the need for experimental testing.
CytoSafe Predictor
INSTRUCTIONS
Draw a molecule or paste a SMILES string
Use the molecular editor to draw the chemical structure of the compound you want to evaluate. Alternatively, paste a SMILES string into the text input below the editor.
Hit the predict button and wait for results
Click 'PREDICT' to submit your molecule. Requests are processed via a fair queue. Please wait and do not close the page while your prediction is being processed.
Review cytotoxicity results for both cell lines
After prediction completes, you will see results for BALB/c 3T3 and HEK-293 cell lines, including the classification (Toxic/Non-toxic), confidence score, and applicability domain status.
Generate SHAP explanations for each cell line
Click 'Explain Prediction' on each result card to generate a SHAP-based visualization showing which molecular substructures contribute to the cytotoxicity prediction.