Figure 5
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
(A) the relative fitness scores of DRV (0–0–0–0) and selected analogs compared to the fitness score of DRV, as demonstrated by the grid map and collective data bar plot in the above and right panels. The potent analogs, ranked by fitness scores and marked with an asterisk (*), are also presented. (B) the interactions between the potent analogs and HIV-1 PR are depicted in the grid map using various colors to indicate different types of contact residues. For example, green, blue, orange, and pink colors represent H-bond, electrostatic interaction, attractive charge, and hydrophobic interaction, respectively.
