Figure 6. Local properties of latent space.

(A) Molecules ‘near’ clozapine. A VAE was trained as in Figure 2 and then the vector representing clozapine modified slightly. The closest five molecules generated are shown, as judged either by the Euclidean distance of the random modification or the Tanimoto similarity (RDKit patterned encoding). (B) Moving between two selected drugs (here clozapine and prazosin), it is clear that they share many obvious (and possibly non-obvious) structural similarities. UMAP components and labelling are as in Figure 2 save that selected drugs are here shown with green symbols.