In Silico Toxicology – Current Approaches and Future Perspectives to Predict Toxic Effects with Computational Tools
Thomas Steger‐Hartmann · Methods and principles in medicinal chemistry · 2014
In silico prediction tools in toxicology have significantly evolved in the last decade and a few systems for specific toxicological endpoints have found their entry into regulatory risk assessment. This chapter analyzes the current situation and provides a comprehensive overview of available approaches and uses of in silico tools in toxicology. It critically discusses the existing limitations and inroads to overcome these. Although the mathematical approaches are similar in the field of ecotoxicology, this overview will limit itself to the use of predictive tools in mammalian or human toxicity assessment, because deriving mechanistic conclusions and assessing exposure significantly differ between these two fields. A basic question for the use and application of any toxicological method is whether it will serve for hazard identification or risk assessment.