Title:
NUCLEAR MAGNETIC RESONANCE-DOCKING OF COMPOUNDS
Document Type and Number:
WIPO Patent Application WO2002097450
Kind Code:
A3
Abstract:
The invention provides a method for determining structure model for a test ligand bound to a macromolecule binding site. Structural constraints for the test ligand are derived from spectroscopic signals arising from interactions between the test ligand and macromolecule. The structure constraints are used as constraints in docking a structure model of the ligand to a structure model of the macromolecule, or as constraints in overlaying a structure model of the test ligand on the known structure for a reference ligand that binds to the macromolecule. The invention further provides a method for determining a structure model for a macromolecule. The invention further provides a method for determining a structure model for a macromolecule bound to a ligand. Structural constraints derived from spectroscopically observed interactions of the macromolecule and a reference ligand are used to guide molecular modeling or to evaluate the results of a molecular modeling simulation of the macromolecule.
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Inventors:
SEM DANIEL S (US)
PELLECHIA MAURIZIO (US)
PELLECHIA MAURIZIO (US)
Application Number:
PCT/US2002/016943
Publication Date:
March 13, 2003
Filing Date:
May 30, 2002
Export Citation:
Assignee:
TRIAD THERAPEUTICS INC (US)
SEM DANIEL S (US)
PELLECHIA MAURIZIO (US)
SEM DANIEL S (US)
PELLECHIA MAURIZIO (US)
International Classes:
G01N24/08; G01R33/46; G01R33/465; (IPC1-7): G06F19/00
Foreign References:
| US6333149B1 | 2001-12-25 | |||
| US5891643A | 1999-04-06 | |||
| US6171804B1 | 2001-01-09 |
Other References:
MEISSNER ET AL.: "Suppression of diagonal peaks in three-dimensional protein NMR TROSY-type HCCH correlation experiments", JOURNAL OF MAGNETIC RESONANCE, vol. 144, no. 1, May 2000 (2000-05-01), pages 171 - 174, XP002958269
KNEGTEL ET AL.: "Molecular docking to ensembles of protein structures", JOURNAL OF MOLECULAR BIOLOGY, vol. 266, no. 2, 2 February 1997 (1997-02-02), pages 424 - 440, XP002941898
SCHWIETERS ET AL.: "The VMD-XPLOR visualization package for NMR structure refinement", JOURNAL OF MAGNETIC RESONANCE, vol. 149, no. 2, April 2000 (2000-04-01), pages 239 - 244, XP002958270
KNEGTEL ET AL.: "Molecular docking to ensembles of protein structures", JOURNAL OF MOLECULAR BIOLOGY, vol. 266, no. 2, 2 February 1997 (1997-02-02), pages 424 - 440, XP002941898
SCHWIETERS ET AL.: "The VMD-XPLOR visualization package for NMR structure refinement", JOURNAL OF MAGNETIC RESONANCE, vol. 149, no. 2, April 2000 (2000-04-01), pages 239 - 244, XP002958270
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