We did a reference test to check whether we could improve our docking accuracy if we swap HYBRID with other standard docking programs -AutoDock Vina 1.1.2 and DOCK 6.8 . Thus, we submitted two separate blind pose predictions with AutoDock Vina and DOCK 6 in Stage 1b. We used the same binding pocket described in Fig. . In addition, the final binding pose(s) was visually selected to be consistent with our protocol containing HYBRID. We didn't do any additional MM-GBSA calculation to score the poses and relied on the in-built scoring functions.