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.
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