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 active areas of research.
- 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.
