Prediction of metabolism
This project aims at developing methods for predicting site-of-metabolism and metabolites based on chemical structure. Using data mining techniques we have developed the tool MetaPrint2D for site-of-metabolism prediction. The project aims at improving these models and also to predict putative metabolites. The work is carried out in close collaboration with AstraZeneca R&D and models and tools are available from the Bioclipse workbench.
Figure: Prediction of site-of-metabolism with the MetaPrint2D method in Bioclipse.