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Large-scale evaluation of molecular descriptors by means of clustering

Dehmer, Matthias ; Emmert-Streib, Frank ; Tripathi, Shailesh

PloS one, 2013, Vol.8(12), pp.e83956 [Peer Reviewed Journal]

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  • Title:
    Large-scale evaluation of molecular descriptors by means of clustering
  • Author: Dehmer, Matthias ; Emmert-Streib, Frank ; Tripathi, Shailesh
  • Description: 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.
  • Is Part Of: PloS one, 2013, Vol.8(12), pp.e83956
  • Identifier: E-ISSN: 1932-6203 ; PMID: 24391854 Version:1 ; DOI: 10.1371/journal.pone.0083956
  • Subjects: Algorithms ; Cluster Analysis ; Quantitative Structure-Activity Relationship ; Software
  • Language: English

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