Fig. 2.

Activity cliff network representations. At the top, the AC network formed by melanocortin receptor 4 ligands is shown that contains 424 coordinated and two isolated MMP-cliffs. Nodes represent AC compounds and edges the formation of pairwise MMP-cliffs. Nodes are color-coded to distinguish three types of AC compounds: green, highly potent AC compound; red, weakly potent AC compound; yellow, highly/weakly potent compound in different ACs. The network reveals the formation of AC clusters of varying size and topology. At the bottom, the reduced network is displayed. Design principles, as discussed in the text, are summarized on the right. In the reduced network, nodes represent MMSs and edges pairwise MMSP relationships