Prediction of Organ Toxicity Endpoints by QSAR Modeling Based on Precise Chemical-Histopathology Annotations (pages 406–416)
Eugene Myshkin, Richard Brennan, Tatiana Khasanova, Tatiana Sitnik, Tatiana Serebriyskaya, Elena Litvinova, Alexey Guryanov, Yuri Nikolsky, Tatiana Nikolskaya and Svetlana Bureeva
Version of Record online: 27 JUN 2012 | DOI: 10.1111/j.1747-0285.2012.01411.x
Annotated compound-toxicity associations defined histologically from rat and mouse experiments were used to build quantitative structure-activity relationship models predicting subcategories of liver and kidney toxicity: liver necrosis, liver relative weight gain, liver lipid accumulation, nephron injury, kidney relative weight gain, and kidney necrosis. All models were validated using two independent test sets and demonstrated overall good performance: initial validation showed 0.80–0.96 sensitivity (correctly predicted toxic compounds) and 0.85–1.00 specificity (correctly predicted non-toxic compounds).