Data processing: measuring – calibrating – or testing – Measurement system in a specific environment – Chemical analysis
Reexamination Certificate
2005-05-24
2005-05-24
Allen, Marianne P. (Department: 1631)
Data processing: measuring, calibrating, or testing
Measurement system in a specific environment
Chemical analysis
C702S028000, C702S030000
Reexamination Certificate
active
06898533
ABSTRACT:
Methods are disclosed for establishing a quantitative relationship between spectral properties of molecules and a biological, chemical, or physical endpoint 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 value 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.
REFERENCES:
patent: 5025388 (1991-06-01), Cramer, III et al.
patent: 5218529 (1993-06-01), Meyer et al.
patent: 5751605 (1998-05-01), Hurst et al.
patent: 5830133 (1998-11-01), Osten et al.
patent: 10048157 (1998-02-01), None
Collantes, Elizabeth et al., “Use of Moment of Inertia in Comparative Molecular Field Analysis To Model Chromatographic Retention of Nonpolar Solutes,”Anal. Chem., 68: 2038-2043 (1996).
Tong, Weida et al., “A Comparative Molecular Field Analysis Study of N-Benzylpiperidines as Acetylcholinesterase Inhibitors,”J. Med. Chem. 39: 380-387 (1996).
Tong, Weida et al., “Quantitative Structure—Activity Relationships (QSARs) for Estrogen Binding to the Estrogen Receptor: Predictions Across Species,”Environmental Health Perspectives, 105: 1116-1124 (1997).
Hansch, Corwin et al., “Exploring QSAR—Fundamentals and Applications in Chemistry and Biology,”ACS Professional Reference Book, pp. 78-81, 85, 95 (1995).
Wise, Stephen et al., “A Relationship Between Reversed-Phase C18 Liquid Chromatographic Retention and the Shape of Polycyclic Aromatic Hydrocarbons,”Journal of Chromatographic Science, 19: 457-465 (1981).
Agin, D. et al., The Action of Anesthetics on Excitable Membranes: A Quantum-Chemical Analysis,Proc. N.A.S., 53: 952-958 (1965).
Pauling, Linus et al., “The Serological Properties of Simple Substances. IX. Hapten Inhibition of Percipitation of Antisera Homologous to the0-, m-, andp-Azophenylarsonic Acid Groups,”Serological Properties of Simple Substances, 67:1003-1012 (1945).
Nishikawa, Junko et al., “3-Substituent Effect an 3-Mehtylene Substituent Effect on the Structure-Reactivity Relationship of 7β-(Acylamino)-3-cephem-4-carboxylic Acid Derivatives Studied by Carbon-13 and IR Spectroscopies,”J. Med. Chem., 27: 1657-1663 (1984).
Ijzerman, Adriann et al., “Quantitative Evaluation of theβ2-Adrenoceptor Intrinsic Activity of N-tert-Butylphenylethanolamines,”J. Med. Chem., 29: 549-554 (1986).
Bursi, Roberta et al., “Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities,”J. Chem. Inf. Comput. Sci., 39: 861-867 (1999).
Andersson et al., “Ultraviolet Absorption Spectra of all 209 Polychlorinated Biphenyls Evaluated by Principal Component Analysis,”Fresenius J. Anal. Chem., 357: 1088-1092 (1997).
Andersson et al., “Ultraviolet Absorption Characteristics and Calculated Semi-Empirical Parameters as Chemical Descriptors in Multivariate Modeling of Polychlorinated Biphenyls,”Journal of Chemometrics, 10:171-185 (1996).
Andersson et al., “Multivariate Modeling of Polychlorinated Biphenyl-Induced Cypia Activity in Hepatocytes from Three Different Species: Ranking Scales and Species Differences,”Environmental Toxicology and Chemistry, 19:1454-1463 (2000).
Beger Richard
Freeman James P.
Lay, Jr. Jackson O.
Miller Dwight W.
Wilkes Jon G.
Allen Marianne P.
Klarquist & Sparkman, LLP
The United States of America as represented by the Department of
LandOfFree
Methods for predicting the biological, chemical, and... does not yet have a rating. At this time, there are no reviews or comments for this patent.
If you have personal experience with Methods for predicting the biological, chemical, and..., we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Methods for predicting the biological, chemical, and... will most certainly appreciate the feedback.
Profile ID: LFUS-PAI-O-3385010