For this subset of ligands with multiple binding modes, the collective minimum RMSD was 4.1 ± 0.3, 1.6 ± 0.2, and 1.2 ± 0.1 from docking, MD, and BLUES, respectively. The Figure : Left: Calculated RMSDs (minimum/average) relative to the crystallographic ligand binding mode and binding modes from docking (pink/red), MD (lime/green), and BLUES (cyan/blue) simulations for ligands with a single binding mode. The lighter shades represent the minimum RMSD and the darker shades represent the average RMSD. Successful prediction in binding mode is judged to be less than or equal to 2Å (black dashed horizontal line). Right: Averaged RMSDs for each method: docking, MD, and BLUES for ligands with a single binding mode. Considering the minimum RMSD averaged across ligands with a single binding mode, BLUES can make predictions with 2Å to the true binding mode.