Predicting reactivity to drug metabolism: beyond CYPs
Introduction Predicting sites of metabolism (SoM) enable chemists to be more efficient in optimising the structure of new chemical entities…
N- and S-oxidation model of the flavin-containing monooxygenases
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
