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Methods Mol Biol. 2012;819:105-26. doi: 10.1007/978-1-61779-465-0_8.

Virtual ligand screening against comparative protein structure models.

Author information

1
Department of Bioengineering & Therapeutic Sciences, California Institute for Quantitative Biosciences, University of California, San Francisco, CA, USA. hfan@salilab.org

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.

PMID:
22183533
PMCID:
PMC3386294
DOI:
10.1007/978-1-61779-465-0_8
[Indexed for MEDLINE]
Free PMC Article
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