Matt presented this poster at ISSX in October 2011.

Abstract:

Whether compounds are intended as drugs, cosmetics, agrochemicals or for other industrial application, it is essential to understand their potential to cause toxic effects. This can guide the prioritisation of compounds for further research or consideration of the most appropriate downstream experiments to confirm their safety. The ability to predict toxicities based on chemical structure alone would allow these factors to be considered prior to synthesis, allowing the safest options to be pursued and saving time and resources wasted on synthesis and testing of unsuitable compounds.

We will describe the automatic generation and validation of Quantitative Structure Activity Relationship (QSAR) models of key toxicity endpoints, based on data made available by the US Environmental Protection Agency (EPA) as part of its Toxicity Estimation Software Tool (T.E.S.T.) [1].

[1] US Environmental Protection Agency
[2] Optibrium
[3] O. Obrezanova et al. (2008) J. Comp.-Aided Mol. Desi. ,22, pp. 431-440
[4] M.D. Segall et al. (2009) Chem. & Biodiv. , 6 , pp. 2144-2151
[5] Organisation for Economic Cooperation and Development