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.

SUBMITTER: Fan H 

PROVIDER: S-EPMC3386294 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature