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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning

Fig. 2

Analysis of the scaffolds present in at least five compounds of the dense dataset. A On top left distribution of compounds sharing the scaffolds. Down depiction of the six scaffolds (af). B Binary heat map representations of inhibitory activities for BCRP and P-gp of the compounds sharing scaffolds a, c and d (left heat map), scaffold e (middle heat map) or f (right heat map): red bars inhibitors; blue bars non-inhibitors; abscissae: targets; ordinates: compounds annotated with ChEMBL compound IDs

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