| Literature DB >> 22183533 |
Hao Fan1, John J Irwin, Andrej Sali.
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.Entities:
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Year: 2012 PMID： 22183533 PMCID： PMC3386294 DOI： 10.1007/978-1-61779-465-0_8
Source DB: PubMed Journal: Methods Mol Biol ISSN： 1064-3745