For each protein target, two compound sets, each containing 30 compounds, were selected based on the docking results. The Tier 1 compounds comprise the 30 highest scoring compounds following downsampling of all actives by a factor of two for BACE1 and three for CDK2 and thrombin. Downsampling the actives reduces the statistical error of the AUC by making the number of Tier 1 actives about equal to the number of Tier 1 decoys ). The Tier 2 set for each target similarly contains 15 actives and 15 decoys randomly drawn from compounds in a slightly less favorable range of docking score: -8.0 to -7.0 for BACE1 and -9.8 to -8.0 for CDK2 and thrombin. The Tier 1 set resembles a set of the most promising compounds in a virtual screening scenario, when docking score is the only screening criterion. The Tier 2 set resembles a scenario where other criteria such as physiochemical properties and ease of synthesis are also considered, so that the most promising compounds score well but not at the top of all candidate ligands. Maestro's enrichment calculator was again used when assessing docking and ABFE on these compound subsets.