Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies.
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.
a Department of Pharmacy , University of Pisa , Pisa , Italy.
Giulio
G
Poli
a Department of Pharmacy , University of Pisa , Pisa , Italy.
Adriano
A
Martinelli
a Department of Pharmacy , University of Pisa , Pisa , Italy.
Tiziano
T
Tuccinardi
D016208:Databases, Factual; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D062105:Molecular Docking Simulation / Q000379:methods* / Q000592:standards*; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry; D012984:Software
D008024:Ligands; D011506:Proteins
Consensus docking; hit identification; virtual screening