Several subsets of the final dataset are calculated. The different subsets with their respective names are shown in the overview of the workflow in Figure . The first type of subset limits the dataset to targets with at least one hundred compounds with a pChEMBL value. The other types of subsets limit the dataset further to targets with at least one clinical candidate or drug that is known to interact with the target, i.e., compounds with a DTI annotation of 'D_DT', 'C3_DT', 'C2_DT', 'C1_DT' or 'C0_DT'. The subsets are calculated for both B and F assay-based values (suffix '_BF') as well as values based on B assays alone (suffix '_B'). The subsets are added to the full dataset as filtering columns facilitating easy splits of the full dataset and can optionally be written to individual files. For all output files it is checked that writing them to a file was successful by reading the file and verifying that the read data is identical to the calculated data.