Figure 4. Selection of five high-scoring targets and examples of two low-scoring but promising candidates.

a) Scoring distribution across categories for top five candidate targets. Individual scores for the top five candidate targets across rubric categories, compared with the average scores across all 540 scored candidates. The average score is highlighted by light purple circles, and top five candidates are shown in blue (TopoI), green (BDP1), orange (GluPho), salmon (ATCase) and dark purple (GyrB). b-c) AlphaFill models for advanced candidate targets. Predicted AlphaFill models for PfATCase (b) and PfGluPho (c) are shown. Red rectangles highlight the region where transplant hits were found, with a zoomed-in inset of hit transplant structure having highest percentage of identity. d) TopoI model. TopoI (PF3D7_0510500) was constructed using UniProt ID Q8I3Z9 and ligand hits (Data S2). For simplicity, five ligands (BDBM-50249684, -50033788, -50259215, -50249691, and -50092821) associated to the UniProt ID were randomly selected from BindingDB hits. Ligands were docked onto the model using openbabel 3.1.1⁸⁶ and smina 2020.12.10⁸⁷. The model was visualized using PyMol version 2.5.5⁸⁸. e-f) AlphaFill models for understudied but promising candidate targets. Predicted AlphaFill models for PfPGM1 (e) and PfARF1 (f) candidate targets. Red rectangles highlight the region of some transplant hits, and a zoomed-in inset including hit transplant structure with highest percentage of identity is shown.