Application of artificial intelligence and computer-based methods to predicting chemical toxicity

The toxicity prediction problem lies squarely at the interface of biology, chemistry and computational domains and will require the integrated application of knowledge and approaches from each domain for its solution. It is not a single modeling problem, but rather multiple levels of modeling compartments derived from the goals of toxicity risk assessment. These compartments include different categories and characteristics of toxicity (e.g., cancer vs. non-cancer, acute vs. delayed) and, therein, different levels of biofunctional organization and multiple mechanisms of toxicity extending to the level of individual chemical structures. A toxicity prediction model should strive to resolve the global toxicity prediction problem to local modeling compartments that reflect coherent biofunctional mechanisms and common modes of action while retaining some level of useful generalizations. This paper attempts to use these general concepts to frame the challenges and opportunities for application of Artificial Intelligence (AI) and computer-based methods to the goal of chemical toxicity prediction.