Virtual Ligand Screening Against Comparative Protein Structure Models

Andrej Sali
University of California, San Francisco (UCSF)

Virtual ligand screening uses computation to discover new ligands of a protein by screening one or more of its structural models against a database of potential ligands. Comparative protein structure modeling extends the applicability of virtual screening beyond the atomic structures determined by X-ray crystallography or NMR spectroscopy. We will describe an integrated modeling and docking protocol, combining comparative modeling by MODELLER and virtual ligand screening by DOCK. The presentation will include a description of a statistical scoring function for ligand screening as well as several applications to specific proteins of interest to the Enzyme Function Initiative ( and Pharmacogenetics of Membrane Transporters consortium (

Presentation (PDF File)

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