Activity classes from different categories

A total of 102 activity classes (ACs) were assembled from ChEMBL version 20 and were classified as “easy” (i.e. yielded generally high compound recall using different fingerprints in benchmarking calculations), “preferred/intermediate” (moderate compound recall), and “difficult” (low compound recall). In addition, 10000 randomly selected ZINC compounds were provided. For each compound, both MACCS and ECFP4 fingerprints were given. Furthermore, the general information for these ACs was provided in the excel file.