Extensive consensus docking evaluation for ligand pose prediction and virtual screening studies

Molecular docking strategy is one of the most wide used techniques for predicting the binding mode of a ligand and for obtaining new hits in virtual screening studies. In order to improve the accuracy of this approach, we tested the reliability of applying a consensus docking protocol by combining ten different docking procedures. The analysis was carried out in terms of consensus cross-docking and by using enriched databases. The results highlight that from a qualitative point of view the consensus docking is able to predict the ligand binding pose better than the single docking programs and is also able to give hints concerning the reliability of the docking pose. With regard to the virtual screening studies, the consensus docking was evaluated for three different targets of the Directory of Useful Decoys (DUD), and the obtained results suggest that this approach performs as the best available methods found in literature, therefore supporting the idea that this procedure can be profitably applied for the identification of new hits.