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. 2016 May 4;8:25. doi: 10.1186/s13321-016-0138-2

Fig. 4.

Fig. 4

Mapping of 20 DrugBank comopunds annotated with β1-adrenergic receptor antagonist activity in ChEMBL using the extrenal library option in webDrugCS. The 20 extrenal compounds are shown as white dots, overlayed on DrugBank shown in color-coded representation. Heavy atom count color coding was used for the MQN map (a), SMIfp map (b), APfp map (c) and Xfp map (d), while the N–C=C substructure cound is used for Sfp (e). Four of the 20 selected drugs are shown in e