This makes the approach more prone to false negatives, i.e. compounds for which a good-scoring pose could have been found by more thorough sampling. On the other hand, compounds that score well with the HTVS protocol typically also score well with more extensive sampling, providing a meaningful selection of top-scoring hits. Importantly, before our screen, we confirmed the ability of the HTVS protocol to enrich true actives over decoys at least for the GAK target, where experimentally confirmed actives were already known (see section 'GAK receptor selection and method validation' in the Supplementary Information). Using 640 CPUs of the CSC Mahti supercomputer, we spent 85 days (1 305 216 CPU hours) on SurA docking, and the GAK conventional screening was completed in 53 days (809 216 CPU hours).