Large-scale evaluation of molecular descriptors by means of clustering

Matthias Dehmer; Frank Emmert-Streib; Shailesh Tripathi

doi:10.1371/journal.pone.0083956

Large-scale evaluation of molecular descriptors by means of clustering

Matthias Dehmer, Frank Emmert-Streib, Shailesh Tripathi

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

Molecular descriptors have been explored extensively. From these studies, it is known that a large number of descriptors are strongly correlated and capture similar characteristics of molecules. In this paper, we evaluate 919 Dragon-descriptors of 6 different categories by means of clustering. Also, we analyze these different categories of descriptors also find a subset of descriptors which are least correlated among each other and, hence, characterize molecular graphs distinctively.

Original language	English
Article number	e83956
Pages (from-to)	e83956
Journal	PLoS ONE
Volume	8
Issue number	12
DOIs	https://doi.org/10.1371/journal.pone.0083956
Publication status	Published - 31 Dec 2013
Externally published	Yes

Keywords

Algorithms
Cluster Analysis
Humans
Models, Molecular
Molecular Structure
Quantitative Structure-Activity Relationship
Software

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10.1371/journal.pone.0083956

Cite this

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KW - Molecular Structure

KW - Quantitative Structure-Activity Relationship

KW - Software

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Large-scale evaluation of molecular descriptors by means of clustering

Abstract

Keywords

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