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Home | DTI | 2005–06 funded proposals | Lynda B.M. Ellis, Lawrence P. Wackett, Philip Judson, Joanna Jaworska

Initiatives in Digital Technology: 2005–06 Funded Proposals

Lynda B.M. Ellis, Lawrence P. Wackett, Philip Judson, Joanna Jaworska

Reasoning to Predict Fate of Chemicals in the Environment: The fate of chemicals in the environment is very important to society.

The fate of chemicals in the environment is very important to society. Chemical fate is largely dependent on their metabolic breakdown by environmental microbes. Over 10 million chemicals are known; the vast majority are untested with respect to metabolism. Chemical fate will increasingly be predicted by computationally using current knowledge. The co-PIs have developed a prototype system that predicts metabolic pathways for any given compound. To use this effectively to predict environmental fate, reasoning capabilities will need to be added. This will be carried out under this proposed research. The reasoning function will provide guidance about the relatively likelihood of different chemical pathways. This research will be aided by $13,000 from Dr. Joanna Jaworska at Proctor & Gamble to support a workshop where experts will discuss different approaches to reasoning to predict environmental fate. The project will also be aided by collaborating with Dr. Philip Judson and his co-workers at LHASA, Ltd. LHASA has published extensively and developed commercial software tools that use reasoning to predict metabolic fate of and toxicity to drugs and other foreign chemicals in humans. The present project has many parallels to the LHASA projects. If the current project is successful, LHASA is inclined to continue it with funding from them. We will contribute our expertise on developing tools for biodegradation pathway prediction as currently available free on the web at http://umbbd.ahc.umn.edu/predictbt/. Moreover, we propose to follow-up computational predictions with experimental validation.