Xenobiotic MetabolomicsΒΆ
We are interested in developing computational and targeted experimental techniques for predicting the metabolite inventory and pathways resulting from xenobiotic exposure. Below are some descriptions of some of the areas in we are working within this area.
- Biochemical Reaction Network Modeling
Research on an in silico approach that can predict the chemical structures of the metabolites of one or a mixture of chemicals, generate the metabolic pathways, and interconnect these pathways through metabolites in common.
- Quantitative Structure Activity Relationships
Research into ways in which molecular descriptors can be related to important chemical properties and toxicological endpoints.
- Molecular Modeling
Research into the ways in which molecular modeling techniques, such as quantum chemical calculations, pharamacophore analysis, docking calculations, and molecular dynamics, can be used to gain insight into ligand-receptor binding characteristics for toxicological applications.
