Several techniques are employed in chemoinformatics to aid toxicological studies: 1. Quantitative Structure-Activity Relationship (QSAR): QSAR models relate a compound’s chemical structure to its biological activity, including toxicity. 2. Molecular Docking: This technique predicts how a molecule, such as a drug, will bind to a target protein, which can be crucial for understanding its potential toxic effects. 3. Machine Learning and AI: These are used to develop predictive models for toxicology by training on existing toxicological data to predict the toxicity of new compounds. 4. Data Mining: Extracting patterns and relationships from large datasets to understand toxicological mechanisms better.
