One other very interesting takeaway that Derek points out is that humans eyeballing the candidate molecule-protein interaction are somehow better at selecting g

One other very interesting takeaway that Derek points out is that humans eyeballing the candidate molecule-protein interaction are somehow better at selecting good candidates than the computer: """ There’s also a human-versus-machine comparison in evaluating the hits. The authors took the top 1,000 compounds and selected 124 of them by eyeballing them for what looked like good interactions in the docking pose (not looking at the scoring), and took 114 molecules on the basis of docking scores alone. The hit rates for the two sets were almost identical (about 24%), but the human-selected ones were disproportionately potent – and indeed, in the two campaigns, the human-selected compounds were quite over-represented in the lists of potent compounds. """