Figure 6.

Ensemble docking enriched known Abl inhibitors compared to single receptor conformations. A) Enrichment factors for established Abl kinase inhibitors and confirmed nonbinders and random compounds. Colors represent different combinations of ensembles and scoring algorithms. Compounds are ranked from best to worst according to the score for each method, i.e., the value 0.5 on the x-axis represents the top-scoring 50% of compounds for each of the methods. B) Clustering by the ECFP4 fingerprint of active compounds selected by docking to a single conformation (blue) or an ensemble (orange). C) The structure of ponatinib, a known Abl1 inhibitor. Compounds in the lower right cluster of panel B are ponatinib analogs. D) The distribution of Rosetta receptor conformations for ANPR hits. Conformation 1 corresponds to the crystal structure.