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Predicting Protein-Ligand Binding Sites Based on an Improved Geometric Algorithm

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Knowledge of protein-ligand binding sites is very important for structure-based drug designs. To get information on the binding site of a targeted protein with its ligand in a timely way, many scientists tried to resort to computational methods. Although several methods have been released in the past few years, their accuracy needs to be improved. In this study, based on the combination of incremental convex hull, traditional geometric algorithm, and solvent accessible surface of proteins, we developed a novel approach for predicting the protein-ligand binding sites. Using PDBbind database as a benchmark dataset and comparing the new approach with the existing methods such as POCKET, Q-SiteFinder, MOE-SiteFinder, and PASS, we found that the new method has the highest accuracy for the Top 2 and Top 3 predictions. Furthermore, our approach can not only successfully predict the protein-ligand binding sites but also provide more detailed information for the interactions between proteins and ligands. It is anticipated that the new method may become a useful tool for drug development, or at least play a complementary role to the other existing methods in this area.

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Keywords: Binding site prediction; CASTp; DSSP program; GOR; LIGSITE; MOE-SiteFinder; PASS; PDBbind; Protein-ligand interactions; Q-SiteFinder; geometric algorithm; geometrybased approach; molecular docking; structure-based drug design

Document Type: Research Article

Publication date: 2011-10-01

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  • Protein & Peptide Letters publishes short papers in all important aspects of protein and peptide research, including structural studies, recombinant expression, function, synthesis, enzymology, immunology, molecular modeling, drug design etc. Manuscripts must have a significant element of novelty, timeliness and urgency that merit rapid publication. Reports of crystallisation, and preliminary structure determinations of biologically important proteins are acceptable. Purely theoretical papers are also acceptable provided they provide new insight into the principles of protein/peptide structure and function.
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