Molecular classification for property prediction
US6182016A · kind A · utility
Inventors
Key dates
| Filing date | Aug 22, 1997 |
| Grant date | Jan 30, 2001 |
| Priority date | — |
| Expiry date | Aug 22, 2017 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/70
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
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.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.