Ligand preparation and conventional docking steps were done with Mahti. Mahti features 1404 CPU nodes, each equipped with two AMD Rome 7H12 CPUs with 64 physical cores capable of two hardware threads running at 2.6 GHz base frequency, 256 GBs of system memory and Lustre parallel storage system providing a peak file I/O performance of 1.5 GB/s. Machine learning was conducted on CSC Puhti, which is equipped with 80 GPU nodes, which each have four NVidia Volta V100 GPUs. Puhti GPU nodes further feature two Intel Xeon Cascade Lake 20-core CPUs running at 2.1 GHz, 384 GB of system memory, and a local 3.6 TB NVMe disk.