Molecular Descriptor Correlations
The Molecular Descriptor Correlations is a free tool for the analysis of molecular descriptor correlations calculated on 221,860 molecules.
  • 221,860 molecules from the NCI dataset have been splitted into four datasets (each including about 55,000 molecules) and these datasets have been analyzed in order to propose a global overview about molecular descriptor correlations.
  • 735 molecular descriptors (0D,1D,2D) have been calculated on these datasets by means of DRAGON software and the corresponding matrices with average, minimum and maximum correlation values have been carried out. Then, for each entry of the three correlation matrices (i.e. each correlation between the 735 descriptors), the correlation values have been calculated together with the standardized entropy of each descriptor.
  • you'll be able to select a specific molecular descriptor and see all the descriptors correlated with the selected one on the basis of a certain correlation and entropy thresholds. You can set these thresholds by means of the relative combo boxes.
 
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