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Prous Institute Symmetry® Mutagenicity Model Research Presented at the Society of Toxicology Annual Meeting in San Francisco

San Francisco, March 15, 2012 - Prous Institute for Biomedical Research and the FDA Center for Drug Evaluation and Research (CDER)  have found promising validation results for the predictive performance of mutagenicity models using Prous Institute's Symmetry® computational software and the FDA/NCTR Mold2 descriptor package. Prous Institute and the FDA/CDER are jointly presenting the research findings at the Annual Meeting of the Society of Toxicology in San Francisco on March 15. Symmetry®, Prous Institute's in silico drug discovery and toxicity screening predictive platform, has been made available to the FDA/CDER Office of Pharmaceutical Science via an agency-approved research collaboration agreement with Prous Institute. As part of the collaboration, this joint study sought to predict the mutagenic potential of drug impurities using a quantitative structure-activity relationships (QSAR) model starting from a database of known Ames mutagenicity assay outcomes including over 7,300 different chemicals. The applicability and usefulness of the model generated were tested using an FDA/CDER drug impurity database of 481 molecules. In internal validation studies, the model performed with 79% specificity and 83% sensitivity. The model also underwent external validation using a set of 363 Ames-negative marketed drugs, showing similar results with 85% specificity. A third external, independent data set of 1535 chemicals, including Ames positives and negatives showed 86% specificity and 75% sensitivity for predictive performance. This in silico model may be useful in predicting the mutagenic potential of drug impurities. Full results will be presented as a late breaking abstract as part of the Society of Toxicology platform session on Thursday, March 15 from 8:30-12:00 (L.G. Valerio et al. Society of Toxicology 51st Ann Meeting (San Francisco, March 11-15, 2012), Poster 2906).  


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