College of Liberal Arts & Sciences

Ligand discovery Guided by Homology Modeling and Docking: Application to Enzyme Function Annotation

Wednesday, January 23, 2013

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.



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