Fig. 4

The SNP2SIM drugBinding results for trajectory-derived PD-L1 variant scaffolds can be used to compare the binding affinity of the wildtype structures to that predicted for the structural variants. By normalizing to the wildtype prediction, the relative resistance of variants to a selection of PD-L1 inhibitors can be quantified. Since lower energies correspond to stronger molecular interactions, the drug resistant variant will have a higher binding affinity than the wildtype, and a positive value on the plot