Simulated ML-boosted docking with HASTEN. The machine learning-boosted docking was simulated using the simu-dock mode in a local implementation of HASTEN v0.2 (optimized for CSC Puhti). For ML, Chemprop v1.3.1 (with Python 3.8.12) inside a singularity-container was used. Briefly, simu-dock allows the use of pre-generated docking data instead of actual docking in the HASTEN procedure. Whenever a compound is selected for docking by the algorithm, the pre-generated results of the conventional docking study will be loaded. Since scores are only added to the training data when compounds were selected for docking, the system exhibits identical behavior to screening with HASTEN when run including the brute-force docking steps.