Drug Discovery Lab - Computational and Structural Biology

Our lab uses bioinformatics tools and structural biology to develop new drugs for the treatment of Alzheimer's disease.

To assist drug design, we develop programs that predict ligand binding to biomolecules. In particular, we identify drugs that bind to various receptors and improve cognition in Alzheimer's disease.

To capture the motion associated with biological action, we use molecular dynamics and normal modes. For example, we calculated the motion associated with channel opening of acetylcholine receptors, and showed how motion is blocked by inhibitors, such as snake toxin and amyloid beta.

To develop potential therapies for Alzheimer's disease, we test drug candidates in 3xTg mice models. For good drug candidates, such as arginase inhibitors, we have moved on to clinical trials.