Comparison of these networks with the network proposed using the |∆∆G offset | metric (figure ) suggests that neither of the hub approaches are optimal: instead, this network does not contain any hub ligands in its topology. There appear to be occasional perturbations that are reliable that typically would not be suggested by LOMAP-Score rule-based approaches such as ejm_50→ ejm_45 (MCS-C-OH→ MCS-C-cyclopropyl), ejm_44→ ejm_47 (MCS-isopropyl→ MCS-cyclobutyl) and even a direct ring transmutation in ejm_49→ ejm_48 (MCS-benzene→ MCS-cyclopentane).