Impact on Docking

In order to monitor the importance of isomeric hydrogen placements for docking and structure-based design, a large dataset of protein-ligand complexes was automatically 

Complexes with best isomer other than the first 419 (19%) 

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This simple example illustrates that the selection of the protein structure and also the explicit or implicit treatment of protein flexibility can have a large impact on docking results. Selecting a single receptor structure based on the assumption that all ligands bind to the same protein conformation can be misleading as observed for protein structure IqSu. A priori it is usually unknown which single protein structure... 

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