Extended Data Fig. 4: Distributions of docking scores for DiffLinker samples for IMPDH and JNK.
From: Equivariant 3D-conditional diffusion model for molecular linker design
Distributions of Vina and GNINA scores for samples generated by DiffLinker. a, Vina scores of unique samples (n = 800) for IMPDH. Red solid line depicts the score of an experimentally validated compound 31 and blue dashed lines represent scores for eight DiffLinker samples that recover compound 31. b-c, Distributions of GNINA and Vina scores correspondingly of unique samples (n = 755) for JNK. Blue and red solid lines depict scores of experimentally validated compounds with indazole and aminopyrazole scaffolds. Dashed magenta lines represent scores of eleven DiffLinker samples that recover compound with the indazole scaffold.
