Molecular classification for property prediction

J. Liang, H. Edelsbrunner, (2001).

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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.
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2001-01-30
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Liang J, Edelsbrunner H. Molecular classification for property prediction. 2001. doi:US 6,182,016 B1
Liang, J., & Edelsbrunner, H. (2001). Molecular classification for property prediction. Elsevier. https://doi.org/US 6,182,016 B1
Liang, Jie, and Herbert Edelsbrunner. “Molecular Classification for Property Prediction.” Elsevier, 2001. https://doi.org/US 6,182,016 B1.
J. Liang and H. Edelsbrunner, “Molecular classification for property prediction.” Elsevier, 2001.
Liang J, Edelsbrunner H. 2001. Molecular classification for property prediction.
Liang, Jie, and Herbert Edelsbrunner. Molecular Classification for Property Prediction. Elsevier, 2001, doi:US 6,182,016 B1.

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