Fig. 6: Structure activity relationship (SAR) for the ligand series binding to TNKS2.
From: Automated relative binding free energy calculations from SMILES to ΔΔG
The affinities of the strongest binder with the corresponding substituent at a given site are shown. Experimental ΔG is depicted in the inner circle. Calculation based on the poses from Glide MCS are shown in the outer circle.
