Figure 1
From: FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
Workflow of the present study. (A) FMO-guided drug design in four fragments F1, F1′, F2, and F2′ of darunavir (DRV). (B) Combined Analog generator Tool (CAT)-generated analogs with favorable drug-like properties. (C) Molecular docking and molecular dynamics (MD) simulations of designed analogs.
