When we consider the left sub-cavity, there were 3 crystallographic binding modes to identify GVG- (2,3,4). In this case, we consider the recovery success rate when either the top three most populated binding modes are able to sample close to the crystallographic binding mode. For crystal structures GVG- (2,4), poses generated from docking were 4.3 and 4.9Å away and the closest docked pose was 1.8Å away from GVG-3. From MD binding modes, we were able to sample the crystallographic binding modes GVG-2 and GVG-3 with the third (cyan) and first (blue) most populated binding modes (Table . 2, Fig. ). Here, the closest samples generated from MD were 0.6Å away from GVG-2 and 0.5Å away from GVG-3 (Fig. ). In the case of GVG-4, the fourth most populated MD binding mode (green) had sampled fairly close to the crystal structure at a distance of 2.4Å away. In our BLUES binding modes, we see only success in sampling GVG-3, where a sample from the most populated binding mode (purple, Fig. ) was 0.5Å away from the crystal structure (Fig. ). For GVG-2 and GVG-4, BLUES was able to sample 0.7 and 1.9Å away from the crystal structures, respectively. But, these samples came out of the sixth and fourth most populated binding modes. Thus, for the left sub-cavity, MD was able to recover 1/3 binding modes and BLUES was able to recover 1/3 binding modes for GVG1.