Assessing Alkene Reactivity toward Cytochrome P450-Mediated Epoxidation through Localized Descriptors and Regression Modeling
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DOI: 10.1021/acs.jcim.1c01567
Abstract: The prediction of sites of epoxidation by cytochrome P450s during metabolism is particularly important in drug design, as epoxides are capable of alkylating biological macromolecules. Reliable methods are needed to quantitatively predict P450-mediated epoxidation barriers… read more here.
Keywords: epoxidation; p450 mediated; mediated epoxidation; reactivity ... See more keywords