title: Virtual ligand screening against comparative protein structure models.
abstract: 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. Here, we describe an integrated modeling and docking protocol, combining comparative modeling by MODELLER and virtual ligand screening by DOCK.
authors.affiliation: Department of Bioengineering & Therapeutic Sciences, California Institute for Quantitative Biosciences, University of California, San Francisco, CA, USA. hfan@salilab.org
authors.forename: Hao
authors.initials: H
authors.lastname: Fan
authors.forename: John J
authors.initials: JJ
authors.lastname: Irwin
authors.forename: Andrej
authors.initials: A
authors.lastname: Sali
mesh_terms: D000595:Amino Acid Sequence; D001331:Automation; D001665:Binding Sites; D030562:Databases, Protein; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D008969:Molecular Sequence Data; D011506:Proteins / Q000737:chemistry*; D016415:Sequence Alignment; D040681:Structural Homology, Protein; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins