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Development of a Searchable Metabolite Database and Simulator of Xenobiotic Metabolism
Citation:
JONES, W. J., P. K. SCHMIEDER, R. C. KOLANCZYK, AND O. Mekenyan. Development of a Searchable Metabolite Database and Simulator of Xenobiotic Metabolism. Presented at BOSC Computational Toxicology Research Program Review, Research Triangle Park, NC, September 29 - 30, 2009.
Impact/Purpose:
The potential impact of this work is significant as it provides much needed tools to EPA Offices such as OPPTS and the scientific community for evaluating the potential role of metabolism in enhancing or diminishing toxicity. Linkage of these tools with exposure and toxic effects models will assist Agency scientists in prioritizing large chemical lists for further toxicity evaluations, especially for data poor chemicals. These tools will also allow risk assessors to more systematically and efficiently assess the hazard of both parent chemicals and their potentially bioactive metabolites.
Description:
A computational tool (MetaPath) has been developed for storage and analysis of metabolic pathways and associated metadata. The system is capable of sophisticated text and chemical structure/substructure searching as well as rapid comparison of metabolites formed across chemicals, species, and/or experimental condition. Using this tool, a metabolism database (metabolic pathways and associated metadata) has been constructed primarily from rat metabolism in vivo studies of pesticide chemicals to allow critical analysis and interpretation of data by risk assessors, and to assist researchers in formulating and investigating hypotheses critical to the understanding of metabolic activation. The database also serves as the foundation of an expert system under development to predict metabolite formation for use by risk assessors and researchers to identify chemicals of concern.
URLs/Downloads:
JONES 09 098 ABSTRACT.PDF (PDF, NA pp, 13 KB, about PDF)JONES 09 098A COMPTOX_BOSC.PDF (PDF, NA pp, 190 KB, about PDF)