The prediction step is a key reason why larger docking fractions can counter-intuitively be the faster choice: Predictions consider all 1.56 billion compounds and thus take the same time irrespective of the docking fraction. Since every iteration features a prediction step, shortening the time spent on predictions from 18.4 hours (single Chemprop/GPU) to 5.2 hours (4 Chemprops/GPU) has been essential to harness the potential speed gain by the smaller docking fraction (compare Figures and). Nonetheless, as the smaller model requires more iterations to reach the same recall and hence involves more prediction steps, choosing a larger docking fraction and fewer iterations represented a more optimal way to maximize the speed gain with the given resources in our hands.