Fig. 4.

Chemical space distribution of compounds active in the fascin bioassay. 3D views of the chemical space occupied by NINDS-II, centered on the vertical (PCA 2) axis and highlighting different subsets of fascin-pathway modifiers. (A,B) Each class of active compounds is distributed throughout a large fraction of the chemical space occupied by the whole collection. Each compound is represented as a sphere with (A) the 48 fascin-pathway enhancers in green and (B) the 34 fascin-pathway blockers in magenta against the gray background of the inactive compounds. (C,D) Fascin-pathway modifiers of the same potency class, plotted in contrasting colors without the whole collection. Within each class, there is some intermingling of compounds with opposite activities, and some clustering of compounds with the same activity. (C) High-potency fascin-pathway enhancers (green; 24) and blockers (magenta; 12). (D) Low-potency fascin-pathway enhancers (green; 24) and blockers (magenta; 22). See supplementary material Fig. S2 for chemical structures of all active compounds.