Docking Pose Selection Optimization via NMR Chemical Shift Perturbation Analysis
AssigneeUniversity of Florida Research Foundation, Inc.
InventorsBing Wang, Kenneth Malcom Merz, JR.
Life of this patent
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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.
Claims10
A method of determining whether a docking software generated pose (or a pose generated by other means) 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, comprising:
- obtaining NMR chemical shift perturbation data for either a paradigm protein target or a paradigm ligand, both before and after binding of the paradigm protein target and the paradigm ligand;
- obtaining the NMRScore based on said chemical shift perturbation data according to Equation 1:
- ρ
- =
- 1
- -
- 6
-
- ∑
- i
- =
- 1
- n
-
- d
- i
- 2
- n
-
- (
- n
- 2
- -
- 1
- )
- and assessing the RMSD generated by the NMRScore and evaluating whether the RMSD is below a certain threshold (generally 1 ppm), wherein an RMSD value of less than the threshold indicates a good match.
Dependencies are inferred from the claim text.