Fig. 8

Chemical space representation of (a) molecular fingerprints and (b) physicochemical descriptors and (c) 3D space via moments of inertia. The plots show the calculated kernel density estimate with 100 randomly drawn samples overlayed. UMAP representation (a–b) was calculated for known active DRD2 ligands with filters applied to impose a similar chemical space, as well as the chemical structures associated with the Prior, Glide- and SVM-Agents. The Agents occupy complementary regions of topological space (a), physicochemical property space (b) and slightly 3D space (c) (where the Glide-Agent stretches slightly more towards spherical and the SVM-Agent slightly more towards disc shape)