Retrospective performance was assessed by docking known active and inactive molecules extracted for each human target from the ExCAPE-DB . When more than 10,000 labelled molecules were present, a random subset of 10,000 molecules was taken. To better represent de novo molecules docked which adhere to property constraints imposed by MOSES n , molecules above 500 Da were filtered out, stereo information removed, and any resulting duplicates removed. The final number of downloaded and docked molecules is shown in Table . Classification accuracy, precision and recall were assessed by varying docking score decision thresholds (Figure ). In each case a threshold corresponding to ~80% precision was identified, i.e. ~80% of molecules below this threshold are true actives retrospectively. The typical recall of true actives at this level was ~10-30%.