Predicting toxicity: a mechanism of action model of chemical mutagenicity

The increasing importance of theoretical studies for predicting toxicology has aroused the interest of many computational chemists. A new approach has been developed, based on studying at the molecular level two potential mechanisms of action that are related to compound mutagenicity. This approach is the first example that considers both the toxicant and the biological target molecules involved in the interaction. Using some calculated descriptors and a simulation of the interaction chemical, compounds can be classified. More important, the approach helps in understanding and explaining both the correct and the incorrect results, and gives a deeper understanding of the toxic mechanisms. The model has been applied to many compounds and the results are compared with experimental results reported for the corresponding Salmonella tests.