Summary comparison of overall average similarity. Comparison of the overall average 3-D similarity scores, μ μ(XT)], for the non-inactive–non-inactive (NN) pairs with those for the non-inactive–inactive (NI) pairs and random compound pairs. The words, “Single”, “Best”, and “All”, in the legend box indicate the single-conformer approach (Scenario A), “best-conformer-pair” approach (Scenario E), and “all-conformer-pair” approach (Scenario B), respectively. Study A is the present study, and Study B is a previous study by Kim et al. (Ref. ).