Fig. 4: A structural similarity network of 65 crystal-forming compounds.
From: A rapid in vivo pipeline to identify small molecule inhibitors of amyloid aggregation
A An unsupervised structural similarity network of the 65 crystalizing molecules. Each node represents a small molecule, labelled with a wactive number or DHV (dehydrovariabilin). The link represents a Tanimoto score of structural similarity of the core scaffold of 0.8 or higher. The lower-case labels indicate groups of molecules with the same core scaffolds as indicated in (B). Nodes highlighted in pink indicate a core scaffold known to interact with amyloids (see Supplementary Data 2 and Source Data file for details). The asterisks on the wact-128 node highlights that visual inspection reveals that it is a distinct scaffold despite its connection to wact-381 and represents the 30th distinct family of crystalizing molecules (the 30 being the 12 families represented in (B), plus the 15 singletons in the lower right of the panel, plus the two singletons in the largest network (wact-390 and wact-712-1), plus wact-128). Source data are provided in the Source Data file. B Representations of the distinct core scaffolds that are able to crystalize in the worm. R, X, and Y groups are shown in Supplementary Fig. 1.
