Fig. 4
From: Web-based 3D-visualization of the DrugBank chemical space
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