Fig. 5From: QligFEP: an automated workflow for small molecule free energy calculations in QCore of the scaffold of the Chk1 inhibitor series, showing the variable position explored by scaffold hopping with the five different R-group modifications (bottom). The pathways chosen to connect these groups through FEP simulations to calculate the relative change in binding free energies are indicated by arrows, the corresponding values reported in Table 4Back to article page