Fig. 1From: Deep scaffold hopping with multimodal transformer neural networksA typical scaffold hop extracted from tankyrase-2 inhibitors [4]. The two compounds have improved bioactivity (pIC50 increase of 1.5) and similar 3D shapes (3D shape and pharmacophore similarity = 0.6) but different scaffolds (2D Tanimoto scaffold similarity = 0.2)Back to article page