MLtox, online phototoxicity prediction webpage

Area of Science:

• Toxicology
• Computational Chemistry
• In Silico Methods

Background:

• Phototoxicity is a light-dependent chemical reaction that can be challenging to predict accurately using traditional in vitro or in chemico methods.
• Existing testing methods may yield contradictory results, necessitating improved predictive approaches for chemical safety assessment.
• Understanding the molecular mechanisms, including excited state and reactive oxygen species (ROS) generation, is key to developing predictive models.

Purpose of the Study:

• To develop a robust and freely available web-based Quantitative Structure-Activity Relationship (QSAR) model for predicting chemical phototoxicity.
• To enhance the interpretability and explainability of phototoxicity predictions for better understanding of chemical safety.
• To reduce the reliance on in vitro/in chemico testing by providing reliable in silico predictions.

Main Methods:

• Development of a QSAR model based on molecular structure, excited state properties, and ROS generation potential.
• Creation of a web application (http://mltox.online) for accessible phototoxicity prediction.
• Integration of advanced artificial intelligence explainability tools, including XSMILES and SHAP values, for detailed prediction analysis.

Main Results:

• A functional web platform providing interpretable phototoxicity predictions for various chemical inputs (CAS, SMILES, name).
• Advanced tools offer AI-driven explanations (XSMILES, SHAP values) to elucidate prediction outcomes.
• The model demonstrates a robust approach to predicting phototoxicity, aiding in safety evaluations.

Conclusions:

• The developed QSAR model and web platform offer a valuable tool for predicting chemical phototoxicity with high interpretability.
• This approach supports chemical safety assessment by reducing the need for extensive experimental testing.
• The focus on explainability empowers users to better understand the factors contributing to a molecule's phototoxic potential.