Virtual ligand screening against comparative protein structure models.
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ABSTRACT:
SUBMITTER: Fan H
PROVIDER: S-EPMC3386294 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
Publications
Virtual ligand screening against comparative protein structure models.
Fan Hao H Irwin John J JJ Sali Andrej A
Methods in molecular biology (Clifton, N.J.) 20120101
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. ...[more]
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