Pharmacophore Models for Toxicology Prediction

The document, published on January 19, 2018, discussed the use of pharmacophore models in predicting toxicity. These models, developed for compounds interacting with specific targets, were primarily used for predicting mechanism-based toxicity. However, their application had limitations and specific requirements in terms of model quality. The document highlighted the use of these models in predicting liver toxicity, particularly focusing on nuclear receptors involved in fatty acid and bile acid signaling. The complexity of central nervous system toxicity studies was also discussed, noting the involvement of multiple G protein-coupled receptors with varying functionalities and ligand selectivities. Additionally, the role of enzymes in hormone biosynthesis was considered in evaluating endocrine disruption.