Molecular Docking: A Contemporary Story About Food Safety

Abstract The application of computational methods (repository or database design, screening, and molecular docking) in food safety is a relatively recent challenge. Docking/scoring techniques could be applied to a wide range of food safety problems. An important milestone for screening/docking approaches is the availability of a three-dimensional database to collect the huge amount of food contact chemicals to make possible testing these compounds otherwise unfeasible with traditional in vitro tests. In silico applications could be applied to predict the interaction between food contact chemicals and different receptors/targets involved in human diseases and/or to decipher their mechanism of binding. Another important purpose is the design of chemosensors for mycotoxins detection. The use of docking techniques as an alternative to animal tests is an emerging field and we will illustrate these concepts using recently published cases.