The brute-force docking step was simulated by utilizing the pre-generated docking data for Figure : Overview of the HASTEN workflow for the ML-boosted giga-scale screening against SurA and GAK targets. In the conventional docking step (highlighted in orange), brute-force docking was simulated by loading the docking scores of selected compounds from the pre-generated brute-force docking dataset. The ML procedure (highlighted in blue) involves a training step with all docking data of compounds that were selected for docking until the current iteration, followed by full giga-scale library prediction.