Markov State Models of Abl. We obtained structures for 16 Abl kinase macrostates from the manuscript by Roux and coworkers (PDB ID 2HYY) . We prepared a matching 16-member conformational ensemble using our rosetta-based ensemble-docking protocol. For each of those ensembles, we prepared the receptors for docking following our standard protocol described above. We prepared the single receptor conformation for this analysis based on the crystal structure 2HYY. We selected 8,946 compounds from our internal databases to dock to Abl kinase, including molecules with known activity (3,205), known non-binders (4,459) and random molecules (1,282). We ranked compounds using the AtomNet PoseRanker model trained on a dataset that excluded Abl kinase or receptors with more than 70% sequence similarity to Abl kinase. We calculated enrichment factors as , where is the total fraction of actives in the data set, is the number of actives in the top -percentile, and is the total number of compounds in the top -percentile. . Edge features are encoded by linear combination of radial basis functions; we chose , where is a zeroth order spherical Bessel function, is a normalization constant, and is the maximum radius for passing messages between source atoms and target atoms . Note that our implementation does not require a vanishing gradient for radial functions at the boundary.