Comparison of DiffLinker pocket-conditioned linker design approach with two de novo molecule design baselines. All generated molecules were minimized using the molecular docking software GNINA 19. We report the resulting docking score and r.m.s.d. between the original and the final conformation. Numbers of DiffLinker, DiffSBDD and ResGen samples are 56,596, 12,720 and 10,652, respectively. All box-and-whisker plots include the median line, the box denotes the interquartile range (IQR) and whiskers denote the rest of the data distribution within 1.5 IQR.
