Computional Framework for Intelligent Predictive Toxicology, Phase 2

The ability to rapidly assess the human health risks posed by a multitude of newly developed chemical compounds is of critical importance. High cost and time requirements of the animal studies created an interest in the development of predictivetoxicology, in which the toxicity inferences are obtained from a limited number of animal studies with the use of additional, more easily obtainable information such as results of in vitro studies, and/or physical and chemical properties of the molecules.Although a substantial progress has been achieved in development of methods of predictive toxicology, there is no definitive method (computational or, biological) that can be relied upon in the prediction of human toxicity. The Integrated ToxicityAssessment System (ITAS) addresses the need for integration of existing predictive methodologies and data sources in a comprehensive, open architecture, artificial intelligence based system. In Phase II of this project, IAC will fully develop threefundamental components of ITAS: software integration platform, relational database of chemical and toxicological data related to acute toxicity, and computational module for evaluation of acute toxicity. Integration of these components (including suitablecomputational chemistry modules) will provide a demonstration of ITAS concept.