Large-scale evaluation of molecular descriptors by means of clustering.
basic_science · Level V
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- Record sourced from PubMed, PMID 24391854.
- Also identified by DOI 10.1371/journal.pone.0083956 and PMC identifier PMC3290601.
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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.