Methods for modelling two enzyme families, flavin-containing monoxygenases (FMOs) and uridine 5′-diphospho-glucuronosyltransferases (UGTs), to predict reactivity to drug metabolism.
This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML).
The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a…
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…
