Large-Scale Evaluation of Molecular Descriptors by Means of Clustering

Matthias Dehmer, Frank Emmert-Streib and Shailesh Tripathi

PLOS ONE, 2013, vol. 8, issue 12, 1-10

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.

Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0083956

DOI: 10.1371/journal.pone.0083956

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