Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies

Abstract

Ligand-protein docking is one of the most common techniques used in virtual screening campaigns. Despite the large number of docking software available, there is still the need of improving the efficacy of docking-based virtual screenings. To date, only very few studies evaluated the possibility of combining the results of different docking methods to achieve higher success rates in virtual screening studies (consensus docking). In order to better understand the range of applicability of this approach, we carried out an extensive enriched database analysis using the DUD dataset. The consensus docking protocol was then refined by applying modifications concerning the calculation of pose consensus and the combination of docking methods included in the procedure. The results obtained suggest that this approach performs as well as the best available methods found in literature, confirming the idea that this procedure can be profitably used for the identification of new hit compounds.

Keywords:

• Consensus docking
• hit identification
• virtual screening

Acknowledgements

Many thanks are due to Prof. Maurizio Botta for the use of the GLIDE program in his computational laboratory (University of Siena, Italy).

Declaration of interest

The authors report no declarations of interest. We are grateful to the University of Pisa (Progetti di Ricerca di Ateneo, PRA 2016) for funding.

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