Distribution of GNINA scores for unique samples (n = 800) generated by DiffLinker. Red solid line depicts the score of experimentally validated compound 31. Blue dashed lines represent scores for eight DiffLinker samples that recover compound 31. On the right, we represent the interactions between a molecule (top, reference; bottom, DiffLinker sample with the highest score) and the target IMPDH pocket computed by PLIP 22.
