Prediction of xenobiotic metabolism
Metabolism affects the physicochemical, pharmacological, and toxicological properties of small molecules. It is of immediate relevance to the safety and performance of any chemicals used in a biological context, such as drugs, cosmetics, functional foods, and agrochemicals. Here, computational methods can make a significant contribution.
We are developing new methods to characterise and predict the changes in chemical structure introduced to small molecules by the metabolic system. For example, we have devised a method for mining large reactivity databases, which allowed us to quantify the shifts in physicochemical property space introduced during phase I and II metabolism. We have also developed several different methods for predicting the atom positions in a molecule at which metabolic reactions are initiated (i.e. sites of metabolism; “FAME 3“) and for predicting likely metabolites (“GLORY“).