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. 2018 Jan 5;3(1):106–111. doi: 10.1021/acsomega.7b01849

Figure 4.

Figure 4

Analogue series. Shown is an exemplary AS including a multifamily ligand (blue core). For the crystallographic ligand, the number of PDB targets, the number of targets reported in ChEMBL, and the number of unique targets are given. For each ChEMBL analogue, the number of targets from ChEMBL is provided. In each case, the corresponding number of target families is given in parentheses. ChEMBL analogues have no PDB target annotations. Substituents that distinguish analogues are colored red.