VoteDock: Consensus docking method for prediction of protein-ligand interactions

: Molecular recognition plays a fundamental role in all biological processes, and that is why great efforts have been made to understand and predict protein–ligand interactions. Finding a molecule that can potentially bind to a target protein is particularly essential in drug discovery and still remains an expensive and time-consuming task. In silico, tools are frequently used to screen molecular libraries to identify new lead compounds, and if protein structure is known, various protein–ligand docking programs can be used. The aim of docking procedure is to predict correct poses of ligand in the binding site of the protein as well as to score them according to the strength of interaction in a reasonable time frame. The purpose of our studies was to present the novel consensus approach to predict both protein–ligand complex structure and its corresponding binding affinity. Our method used as the input the results from seven docking programs (Surflex, LigandFit, Glide, GOLD, Fle...

• Type: Journal
• Year: 2011
• Where: JCC
• Authors: Dariusz Plewczynski, Michal Lazniewski, Marcin von Grotthuss, Leszek Rychlewski, Krzysztof Ginalski
• Keywords: Comput Chem, JCC 2011, Pearson Correlation, Target Protein