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Prous Institute Presents Validation Results of Symmetry® Mutagenicity (AMES) Model at the 19th EuroQSAR Symposia, Aug. 26-30, 2012

Vienna, Austria: Prous Institute for Biomedical Research and the FDA Center for Drug Evaluation and Research (CDER) will present the results of their work to develop reliable mutagenicity models with a new release of Prous Institute’s Symmetry® computational platform and FDA/NCTR Mold2 descriptor package.  Prous Institute and the FDA/CDER are jointly presenting the research findings at the 19th EuroQSAR Symposia entitled “Knowledge Enabled Ligand Design”.  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 approximately 7,300 different chemicals.  In internal validation studies, the model performed with 81% specificity and 83% sensitivity. The model also underwent external validation using a set of 363 Ames-negative marketed drugs, showing similar results with 84% specificity.  A second external, independent data set of 1535 chemicals, including Ames positives and negatives showed 88% specificity and 71% 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 part of Poster Session 5 “From Patterns to Molecules” on Tuesday, Aug. 28th from 13:00 - 15:00 (L.G. Valerio et al. EuroQSAR Symposia (Vienna, Aug. 26-30, 2012), Poster 184).