Large-Scale Evaluation of Molecular Descriptors by Means of Clustering
Matthias Dehmer, Frank Emmert‐Streib, Shailesh Tripathi · PLoS ONE · 2013
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.