For SurA, we repeated the run with the original protocol and a failed score of +5.0, and for GAK, the run with failed compounds excluded from the training data. As can be seen in Figure , some variation occurs during the first iterations, especially for the top 100 and top 1000 virtual hits. However, recalls converged in later iterations. The final recall of the top scoring 100, 1000, and 10 000 SurA virtual hits was on average 94%, 90%, and 85%, respectively. For GAK, average recalls were 94%, 90%, and 84% (see Tables and). Thus, in conclusion, all three runs for both targets had a highly similar recall. and in the Supporting Information.