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. © 2012 Springer Science+Business Media, LLC.
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Fan, H., Irwin, J. J., & Sali, A. (2012). Virtual ligand screening against comparative protein structure models. Methods in Molecular Biology, 819, 105–126. https://doi.org/10.1007/978-1-61779-465-0_8
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