January 23, Wed 2013
3:30 pm, Haworth 1005
Dr. Hao Fan
Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco
Ligand discovery Guided by Homology Modeling and Docking: Application to Enzyme Function Annotation
Homology modeling of protein structures extends the applicability of virtual ligand screening beyond experimentally determined structures. I developed an integrated modeling and docking protocol, combining homology modeling by MODELLER and virtual ligand screening by DOCK. This protocol yielded encouraging results when retrospectively benchmarked, and successfully applied to structural and functional annotation of protein families, such as elucidating substrate specificity for uncharacterized metabolic enzymes.