One hundred poses per compounds were docked using the default "dock.prm" protocol. The top poses were selected based on the rDock score and the best RMSDs. For the case of constrained docking, we computed the pharmacophores of the hits and set them as optional restraints with weight 1. The percent of constraints that should be satisfied was set to 80% based on a preliminary calibration test to achieve the lowest RMSD from the crystallographic pose. In a real-world scenario this calibration strategy is not possible since the crystallographic poses are not available, consequently, the results presented here are likely an overestimation of the actual performance.