Starting from D, we constructed an additional data set D c where we kept all the pairs having a ECFP4 Tanimoto similarity with counts greater or equal than 0.50. The major advantage of Morgan fingerprints with counts compared to their binary counterpart is their ability to capture the frequency of a substructure within a molecule. Using count fingerprints makes it possible to differentiate between molecules having the same substructures but different frequency of them and therefore a lower similarity value can be assigned when comparing the two molecules. Figure shows an example of the Tanimoto similarity between two molecules with the binary and count fingerprints. The Tanimoto similarity with count fingerprints cannot be computed as efficiently as for binary fingerprints, therefore we first construct D and then refine it to obtain D c , where for each pair D we recomputed the Tanimoto similarity on fingerprints with count and kept only those with values greater or equal than 0.50. D c contains 173, 911, 600, 788 pairs. In Section 3, we will show results for both D and D c .