Docking Pose Selection Optimization via NMR Chemical Shift Perturbation Analysis
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United States of America Patent
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Issued Date -
Sep 30, 2010
app pub date -
Aug 28, 2008
filing date -
Aug 31, 2007
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Abstract
Using NMRScore to generate an RMSD and evaluating whether the RMSD is below 1 ppm, in order to indicate that a docking software generated pose is a good match with the experimental assessment of a paradigm protein target and paradigm ligand, and therefore that the pose will be useful and accurate for the same target and similar ligands, or similar targets and the same ligands.
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