Epoxides are a common reactive metabolite, often formed by cytochromes P450 acting on aromatic or double bonds. The specific location on a molecule that undergoes epoxidation is its site of epoxidation (SOE). This algorithm systematically and quantitatively summarizes the knowledge from hundreds of epoxidation reactions, identifying SOEs with 94.9% area under the curve accuracy and separated epoxidized and non-epoxidized molecules with 78.6% accuracy.

Please cite:

  1. Hughes, T. B., Miller, G. P., Swamidass, S. J. (2015). Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network. ACS Central Science, 1(4), 168-180. https://doi.org/10.1021/acscentsci.5b00131