Once the first filtering was made, a diverse subset of 400 fragments was selected with the MaxMin algorithm implemented in the RDKit Diversity Picker, using the MACCS Keys fingerprint (166-bits) and the Tanimoto coefficient . Then, the distribution coefficient (logD), at pH = 7.4, of the 400 fragments was computed with ADMETlab 2.0 . After that, the data was loaded into the KNIME workflow to keep the fragments with logD less or equal to three. Table summarizes the details of the remaining number of fragments for each step. With the remaining compounds, a final diverse subset of 177 fragments was picked with the MaxMin algorithm, computed with MACCS Keys (166-bits) and the Tanimoto coefficient (Figure ).