Molecular classification for property prediction

Liang J, Edelsbrunner H. 2001. Molecular classification for property prediction.

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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.
Publishing Year
Date Published
2001-01-30
Int. Patent Number
US6182016B1
Int. Patent Classification
G16C20/70 ; G16B15/00
IST-REx-ID

Cite this

Liang J, Edelsbrunner H. Molecular classification for property prediction. 2001.
Liang, J., & Edelsbrunner, H. (2001). Molecular classification for property prediction.
Liang, Jie, and Herbert Edelsbrunner. “Molecular Classification for Property Prediction,” 2001.
J. Liang and H. Edelsbrunner, “Molecular classification for property prediction.” 2001.
Liang J, Edelsbrunner H. 2001. Molecular classification for property prediction.
Liang, Jie, and Herbert Edelsbrunner. Molecular Classification for Property Prediction. 2001.
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