Title:
METHODS FOR PREDICTING THE BIOLOGICAL, CHEMICAL, AND PHYSICAL PROPERTIES OF MOLECULES FROM THEIR SPECTRAL PROPERTIES
Document Type and Number:
WIPO Patent Application WO2001057495
Kind Code:
A3
Abstract:
Methods are disclosed for establishing a relationship between spectral properties of molecules and biological, chemical, and physical endpoints of the molecules. Spectral data including data from nuclear magnetic resonance, mass spectrometric, infrared, and ultraviolet-visible techniques are used along with endpoint data to train a pattern-recognition program. The training yields a spectral data-activity relationship that may be used to predict the endpoint properties of a molecule from its spectral data alone. Methods for rapidly screening isolated compounds or mixtures of compounds based upon their spectral data are included.
Inventors:
MILLER DWIGHT W (US)
BEGER RICHARD (US)
LAY JACKSON O JR (US)
WILKENS JON G (US)
FREEMAN JAMES P (US)
BEGER RICHARD (US)
LAY JACKSON O JR (US)
WILKENS JON G (US)
FREEMAN JAMES P (US)
Application Number:
PCT/US2001/003142
Publication Date:
March 14, 2002
Filing Date:
January 31, 2001
Export Citation:
Assignee:
US HEALTH (US)
MILLER DWIGHT W (US)
BEGER RICHARD (US)
LAY JACKSON O JR (US)
WILKENS JON G (US)
FREEMAN JAMES P (US)
MILLER DWIGHT W (US)
BEGER RICHARD (US)
LAY JACKSON O JR (US)
WILKENS JON G (US)
FREEMAN JAMES P (US)
International Classes:
G01N21/25; (IPC1-7): G01N21/25; G01N24/08; H01J49/00
Foreign References:
| US5830133A | 1998-11-03 | |||
| US5751605A | 1998-05-12 |
Other References:
PATENT ABSTRACTS OF JAPAN vol. 1998, no. 06 30 April 1998 (1998-04-30)
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