Computational Toxicology research

Why are some substances poisonous, but if combined with others are no longer venomous? To answer this question, the Ernesto Illy Foundation and the International School Superior of Advanced Studies of Trieste (Sissa) started a research project in September 2011 to contribute to the study of the complex world of the toxicity.

Computational toxicology analyzes the interaction between different molecular substances. The objective is to discover the associations that influence the toxicity of a substance. The combinations are infinite. To discard those that are not of much interest, Dr. Illy had suggested using various methods of computer simulation.

Computational toxicology studies the behavior, activation and the production of toxins in vitro experiments and in living persons, including the discipline of beneficiary computer simulations. Chemical toxicology studies the chemical reactions between toxins and constituent of the organism, such as proteins and enzymes, taking advantage of the computer’s potential.

The union of these two sciences – computational toxicology and chemical toxicology – should bring about an alacrity and optimization of the experimental activity: the computational simulation will allow individualizing the most interesting reactions, which will then be able to be studied and developed thanks to the classical approach of chemical toxicology.

To learn more about this 2-year project, please read the final report of the project.