Methods for creating a compound library and identifying lead chemical templates and ligands for target molecules
AssigneePharmacia & Upjohn Company
InventorsBrian J. Stockman, Kathleen A. Farley, Claudio Dalvit
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Abstract
A method for developing a library of compounds, the compound library, a method for identifying ligands for target molecules, and a method for identifying lead chemical templates, which, for example, can be used in drug discovery and design are provided. Certain embodiments of these methods include the use of NMR spectroscopy.
Claims27
A method of identifying a compound that binds to a target molecule, the method comprising:
- providing a plurality of mixtures of test compounds, each mixture being in a sample reservoir;
- introducing a target molecule into each of the sample reservoirs to provide a plurality of test samples;
- providing a nuclear magnetic resonance spectrometer equipped with a flow-injection probe;
- transferring each test sample from the sample reservoir into the flow-injection probe;
- collecting a WaterLOGSY nuclear magnetic resonance spectrum on each test sample in each sample reservoir;
- and
- analyzing the spectra of each test sample to distinguish binding test compounds from nonbinding test compounds by virtue of the opposite sign of their water-ligand NOEs.
A method of identifying a compound that binds to a target molecule, the method comprising:
- providing a plurality of mixtures of test compounds, each mixture being in a sample reservoir;
- introducing a target molecule into each of the sample reservoirs to provide a plurality of test samples;
- collecting a WaterLOGSY nuclear magnetic resonance spectrum on each sample in each reservoir;
- and
- analyzing the spectra of each sample to distinguish binding compounds from nonbinding compounds by virtue of the opposite sign of their water-ligand NOEs.
A method of identifying a compound that binds to a target molecule, the method comprising:
- collecting a WaterLOGSY nuclear magnetic resonance spectrum of one or more test compounds in the absence of the target molecule;
- collecting a WaterLOGSY nuclear magnetic resonance spectrum of one or more test compounds in the presence of the target molecule;
- and
- comparing the WaterLOGSY spectra to identify whether one or more test compounds interacts with the target molecule.
Dependencies are inferred from the claim text.