Inventors:
Feng Xu - Cheshire CT, US
Steven E. Klohr - Glastonbury CT, US
David Detlefsen - New Hope PA, US
Assignee:
Bristol-Myers Squibb Company - Princeton NJ
International Classification:
G01N031/00
US Classification:
702 27, 702 19, 702 31, 702 79, 424 93, 424 9361, 324307, 324310, 436 1, 436 2, 436 50, 436 55, 600410, 600416, 505844, 505845
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.
