Figure 3

In silico screening for protein ligands based on structural docking. A urea analog inhibiting malaria plasmepsins was identified with good score from the first WISDOM (World-wide In Silico Docking On Malaria) campaign. The WISDOM initiative successfully deployed large scale in silico docking on the European public EGEE grid infrastructure. The ligand shown here docks inside the binding pocket of plasmepsin, and interacts with key protein residues. The developed and established protocols can be used for new targets, and particularly a second computing challenge, WISDOM II.