Large-scale evaluation of molecular descriptors by means of clustering

Matthias Dehmer, Frank Emmert-Streib, Shailesh Tripathi

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

9 Zitate (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.

OriginalspracheEnglisch
Aufsatznummere83956
Seiten (von - bis)e83956
FachzeitschriftPLoS ONE
Jahrgang8
Ausgabenummer12
DOIs
PublikationsstatusVeröffentlicht - 31 Dez 2013
Extern publiziertJa

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