Fig. 2From: QligFEP: an automated workflow for small molecule free energy calculations in Qa Binding mode of CDK2 inhibitor 17, showing key interactions with the backbone in the hinge region of the protein. All substituents introduced at R are positioned in a solvent exposed cavity on the surface on the protein. b Overview of the chemical constitution of the 16 R-groups (nodes) and selected perturbations (edges) for the calculations reported in Table 2Back to article page