The prepared protein structures were used to generate receptor grids for docking with Glide SP . Hydroxyls near the binding site were set as rotatable. Crystal waters that had been included during structure preparation were removed for grid generation and docking. The Glide option of 4x enhanced conformational sampling was used, but other Glide options were kept at their defaults. Every chemical form (protonation states, tautomers, stereoisomers) of each ligand were docked and the Epik penalty assigned to each form was incorporated into the docking score. The final score for each compound was taken to be that of the best-scoring pose across all chemical forms of the compound. We assessed docking performance by using Maestro's enrichment calculator to determine the 1% enrichment statistic and the area under the receiver operating curve (AUC) across all actives and decoys for each target, and compared these results with those previously obtained for these datasets in a prior study (Section "Baseline enrichment of known actives by docking").