Title:
METHOD OF MOLECULAR STRUCTURE RECOGNITION
Document Type and Number:
WIPO Patent Application WO2002088662
Kind Code:
A3
Abstract:
An analytical method and apparatus using principal component analysis of nuclear magnetic resonance (NMR) data for rapid molecular structure/function pattern recognition. The presence of a molecular substructure in an organic compound is determined by comparing principal components calculated from chemical shift values of the substructure in selected compounds with those calculated from the chemical shift values of the organic compound. Alternatively, principal components are calculated from the intensities of NMR signals for a full spectrum, or selected regions thereof, to determine whether an organic compound belongs to or is excluded from a set of structurally related compounds. Also, the presence of a pharmacophore in an organic compound can be determined by comparing the principal components derived from data on a set of compounds known to bind to a particular receptor, or have a common biological effect, with the principal components of the data set of the organic compound.
Inventors:
XU FENG (US)
KLOHR STEVEN (US)
DETLEFSEN DAVID (US)
KLOHR STEVEN (US)
DETLEFSEN DAVID (US)
Application Number:
PCT/US2002/011349
Publication Date:
October 30, 2003
Filing Date:
April 11, 2002
Export Citation:
Assignee:
BRISTOL MYERS SQUIBB CO (US)
XU FENG (US)
KLOHR STEVEN (US)
DETLEFSEN DAVID (US)
XU FENG (US)
KLOHR STEVEN (US)
DETLEFSEN DAVID (US)
International Classes:
G01N24/08; G01R33/46; (IPC1-7): G01N33/48; G01N1/00; G06N3/02; G06G7/48
Foreign References:
| US5121337A | 1992-06-09 | |||
| US5025388A | 1991-06-18 | |||
| US5218529A | 1993-06-08 |
Other References:
PICKETT ET AL.: "Diversity profiling and design using 3D pharmacophores: pharmacophore-derived queries (PDQ)", J. CHEM. INF. COMPUT. SCI., vol. 36, 1996, pages 1214 - 1223, XP002062096
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