Quinone species, including quinone-imines, quinone-methides, and imine-methides, are electrophilic Michael acceptors that are often highly reactive, and comprise over 40% of all known reactive metabolites. Quinone metabolites are created by cytochromes P450 and peroxidases. This is there first published method for predicting quinone formation, including one- and two-step quinone formation. On the atom level, we predict sites of quinone formation with an AUC accuracy of 97.6%, and we identify molecules that form quinones with 88.2% AUC.

Please cite:

  1. Hughes, T. B. and Swamidass, S. J. (2017). Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism. Chemical Research in Toxicology. https://doi.org/10.1021/acs.chemrestox.6b00385