A reliable workflow for in silico assessment of genetic toxicity and application to pharmaceutical genotoxic impurities
o ChemTunes/ToxGPS o A comprehensive knowledgebase experimental toxicity data and predictive models o QSAR modeling based on biologically meaningful grouping using mechanistically selected chemotypes and molecular descriptors o Final outcome combines the evidences of QSAR models and chemotype rule based predictions to provide good prediction performance o Robust risk assessment system providing rigorous method for quantitative weight ofevidence o In two open challenges involving over 8,000 compounds, ToxGPS Ames mutagenicity model ranked highly for GTI relevant statistics. References