Fig. 5

Average of single nearest neighbour similarity (aSNN) between training and test compounds. The aSNN for all projects for low or high activity real compounds were largely different from public and in-house projects. It can be seen that the profiles in Public dataset (aSNN of α-β < α-γ) was different from in-house (mostly, aSNN of α-β > α-γ). The cut-off values of aSNN considered similar was set to be 0.3