Advancing Safety Assessment with AI-QSAR Models for Predicting Cytotoxicity of Novel Drug Candidates

A Comprehensive Guide to Using the Cyto-Safe App's Advanced Machine Learning Model for Reliable Results


We are thrilled to introduce Cyto-Safe, the latest breakthrough in predicting the cytotoxicity of drug candidates. Developed with state-of-the-art machine learning algorithms, Cyto-safe is a web tool that will revolutionize how you assess the safety of your pharmaceutical compounds. Here are the key highlights of Cyto-safe
With Cyto-Safe, you are one step ahead in designing safer and more effective drugs. Don't miss the opportunity to experience this innovation in cytotoxicity prediction. Join the revolution in pharmaceutical research and discover how Cyto-Safe can enhance your work. Start your free trial today and begin shaping the future of medicine.
Cutting-edge ML
Cyto-Safe harnesses the power of cutting-edge machine learning algorithms to refine drug development processes. These advanced algorithms are the cornerstone of the application's predictive capabilities, allowing for accurate evaluations of cytotoxicity risks across a spectrum of drug candidates.
Robust dataset
Cyto-Safe's models are built on a solid foundation, trained with a substantial and consistent dataset. The experimental dataset tested for cytotoxicity in 3T3 and HEK 293 cells, followed by meticulous data treatment and curation ensures that Cyto-Safe's predictive models deliver accuracy and reliability in assessing cytotoxicity risks.
Meticulous validation
Cyto-Safe's models have been rigorously tested and validated in accordance with the latest industry standards, specifically following the principles for the validation, for regulatory purposes, of (quantitative) structure-activity relationship models. This ensures that the application meets the highest scientific and regulatory criteria for reliability and accuracy in cytotoxicity prediction.
Explainable AI
Take a closer look at how Cyto-Safe's predictions work with the help of Explainable AI (XAI). Discover the clear insights provided by Shapley value analysis, helping you understand the factors influencing cytotoxicity predictions. See how this approach makes the decision-making process more understandable
Advanced Accuracy
Cyto-Safe uses QSAR models, providing unparalleled accuracy in predicting the cytotoxicity of drug candidates. With this application, you can make more informed decisions and reduce the risk of unwanted side effects.
We designed Cyto-Safe with simplicity in mind. Its intuitive interface makes cytotoxicity prediction accessible to researchers and scientists, regardless of their machine learning expertise. Simply upload your data and let Cyto-Safe do the heavy lifting


Draw a substance or
Pasting a smiles String
The first step is to draw the chemical structure of the compound you want to evaluate using the drawing tool provided in the app. Alternatively, you can paste a SMILES string of the compound into the drawer. SMILES is a line notation that represents the molecular structure of a compound. Once you have drawn or pasted the compound, you can review and edit it if necessary.
or uploading a csv or sdf file
Step 2: Uploading a CSV or SDF file. If you have a large number of compounds to evaluate, you can upload a CSV or SDF file containing the structures of the compounds. The file size should not exceed 2 MB. If you are uploading a CSV file, please ensure that it has a column with the name "SMILES" that contains the SMILES strings of the compounds. Only the first 10 SMILES will be considered in the evaluation.
hit the prediction button
After you have drawn or uploaded the compound(s), you can hit the Forecast button to initiate the evaluation process. The app will use a predictive model to analyze the compound(s) and provide a prediction of their Cyto-Safe activity.
review the results
Once the evaluation process is complete, the app will display the results of the analysis. The results will include a prediction of the compound's Cyto-Safe activity, along with a confidence score. You can review the results and use them to make informed decisions about the compound(s) you are evaluating.
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