Number of simulations with optimal number of neighbor <i>k</i> for the three models <i>(pocket-ligand pair, pocket-only, ligand-only).</i>

This was performed on k-nearest neighbor prediction approach using 100 simulations of a 10-fold simple cross-validation, testing k values from 2 to 20. The optimal is (k = 3) for pocket-ligand pair models on 50/100 simulations, (k = 3) or pocket-only models on 82/100 simulations, (k = 7) for ligand-only models on 19/100 simulations.