Novel Computational Approaches Using Biotechnology Information for Chemical Toxicity Prediction

摘要

This report results from a contract tasking Lhasa Limited as follows. The contractor will investigate techniques to apply computational methodologies and biotechnology database information to predicting the possible toxicity of chemicals. The goal is to combine available information on chemical structures and biotoxicity to predict toxicity of a chemical from its structure. Routes of entry into the body, organs and systems affected, biological half life, modes of inactivation, and dose-response relationships will be part of the prediction. In addition, the contractor's system will provide 'missing data' flags. As such, the system will indicate what information, if provided, would allow a more accurate prediction to be established. The method can be used to predict effects of foreseeable industrial and environmental chemicals as well as unforeseen exposures during military operations.