단백질-리간드 결합의 유전알고리듬을 위한 β-shape 기반의 초기 모집단

Abstract

Protein-ligand docking has been known to be essential for the development of new drugs. Protein-ligand docking problem is to search the best region to fit between a protein and a ligand and this problem is very complicated that the number of possible conformations is astronomically thousands. Hence, genetic algorithm is widely used for the searching method in protein-ligand docking problem. Generally, a chromosome is modeled as a position of the ligand, and we created initial population by using a pocket extracted via β-shape. In this research, we show the better performance of genetic algorithm for protein-ligand docking than prior works