This subset includes compounds that satisfy all Lipinski's and Veber's rules.

This subset includes compounds that violate no more than one of Lipinski's rules.

File with pairwise similarity or distance.

From the pairwise results, these compounds have the largest distances (or lowest similarity) to the other compounds in the data set.

File with inter and intra-data set distances.

Cyclic System Recovery (CSR) curves

Scaled Shannon Entropy (SSE)

Select the entropy of the n most populated scaffolds to generate the frequency plot.

Write the number of data set you want to plot. See the number in the SSE data file.

You will obtain the Scaled Shannon Entropy (SSE) of the n most populated scaffolds (n up to 60).

This subset includes all the unique scaffolds in the data set.