β-shape 과 휴리스틱휴리스틱에 기반한 단백질-리간드 도킹

Abstract

Protein-ligand docking has been known to be very important for the development of new drugs. Protein-ligand docking problem is to search the best fit region between a protein and a ligand, and heuristic algorithms such as genetic algorithm and simulated annealing have been used for the searching method. Finding the Initial position of ligand to perform the searching method is important and our approach is based on the geometric construct called a β-shape which represents the proximity among atoms on the surface of the protein. In this paper, we show the use of β-shape for the initial solutions of genetic algorithm and simulated annealing methods applied for protein-ligand docking problem.