Search of a protein active site by using four-body statistical pseudo-potential

Abstract

In modern drug discovery research, it is very important to rapidly specify the position and structure around the active site of a protein and to develop high speed and high accurate score function. So, in this paper, we propose a new strategy for computational molecular screening method. Our strategy is consist of four stepwise approaches grounded in a solvent accessible area calculation (DefPol), Delaunay triangulation, four-body potential evaluation, and active site exploring algorithm. Integrated computer program is tested for a prediction of the known active site and ligand conformation in a protein-peptide complex. Results in prediction accuracy will be discussed at poster session.