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Computational Solvent Mapping Used to Predict Binding Mode of Anti-cancer agent

In the January 18 issue of PNAS, Cencic et. al. reported the results of an  ultra-high-throughput screening for inhibitors of the translation initiation complex eIF4F.  This screening resulted in the identification of a compound that prevents the formation of this complex from its components eIF4E and eIF4G.  Blocking this interaction sensitizes many cancer types to the apoptotic response to DNA damage.  

To better understand the action of this molecule, computational solvent mapping was used to characterize the hot spots in the interface and predict the binding mode of the inhibitor.

For more information, please read the paper at PNAS.