Jie Xian Liang

US Patent:

61820164, Jan 30, 2001

Filed:

Aug 22, 1997

Appl. No.:

8/918624

Inventors:

Jie Liang - King of Prussia PA
Herbert Edelsbrunner - Champaign IL

International Classification:

G01N 3350

US Classification:

702 22

Abstract:

A molecular classification method is based on a space filling description of a molecule. The three dimensional body corresponding to the space filling molecular structure is divided into Voronoi regions to provide a basis for efficiently processing local structural information. A Delaunay triangulation provides a basis for systematically processing information relating to the Voronoi regions into shape descriptors in the form of topological elements. Preferably, additional shape and/or property descriptors are included in the classification method. The classification methods generally are used to identify similarities between molecules that can be used as property predictors for a variety of applications. Generally, the property predictions are the basis for selection of compounds for incorporation into efficacy evaluations.