Predict in advance which compounds will be toxic in humans or not is a real challenge in the pharmaceutical world. Indeed, the mechanisms responsible for toxicity are not always well known, and in some case a compound become toxic only after it has been metabolized. We propose here a novel approach using condensed graphs of reactions to model and predict the metabolic fate of xenobiotics in the human body. Various forms of toxicity are also predicted : mutagenicity and hepatotoxicity. For this second toxicity, the approach proposed is the first to our knowledge to successfully predict the toxic molecules described by data other than resulting from observations in vivo.
