Figure 5.

Exoerythrocytic-stage active MMV compounds display unique chemical scaffold clustering. Compounds of the GNF and MMV Malaria Box were clustered by their substructure similarity, binning sets based on main common substructure (Tanimoto average compound similarity ≥0.85). Out of 2335 cluster sets, 15 were significantly enriched for exoerythrocytic-stage active compounds (depicted above). GNF Malaria Box compounds are shown as circle nodes, and MMV Malaria Box compounds as square nodes. Active compounds are indicated in red and blue for MMV and GNF compounds, respectively. Dark red/blue signifies IC₅₀ < 1 μM, while light red/blue signifies IC₅₀ < 10 μM. Inactive compounds are shown in black, and base scaffolds are shown in gray. It is important to note that of the 16 MMV compounds represented in the scaffold clustering, 13 of them were structurally identical to compounds also screened by the Novartis library using high-content imaging (TC = 1).