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. 2021 Sep 10;61(9):4758–4770. doi: 10.1021/acs.jcim.1c00744

Figure 3.

Figure 3

Top-scored docking poses returned by IFD simulations performed on five representative hERG binders: (A) CHEMBL271066, (B) CHEMBL1257698, (C) CHEMBL3775456, (D) CHEMBL3422978, and (E) CHEMBL2146867. Ligands and important residues are rendered as sticks, whereas the protein is represented as a cartoon. H-bonds are represented by dotted black lines, whereas the pi-stacking interactions and salt bridge interactions are itemized by a blue and red line, respectively. For the sake of clarity, only polar hydrogen atoms are shown.