Prediction of the P. falciparum Target Space Relevant to Malaria Drug Discovery
Figure 6
Selection of diverse multi-target profiles.
The structures shown correspond to (A) the core scaffold of a set of 19 2,4-diaminoquinazolines, (B) TCMDC-132054, and (C) GNF-Pf-2272. The corresponding distributions of predicted affinities over multiple targets are provided on the right-hand side. For the set of 2,4-diaminoquinazolines (A), average predicted affinities are shown, with error bars giving the standard deviation over all compounds. Asterisks within the bars indicate the priority class of the respective target (‘****’ = high priority, ‘***’ = high affinity, ‘**’ = enriched, ‘*’ predicted target). Targets of the same orthologous group are joined to a single bar.