Computer Aided Drug Design Reseach Based On Ant Colony Optimization

Drug design and development has always been high investment,high risk,long cycle and so on,which has severely limited the rapid development of drug development.But in recent years the rapid development of computer technology makes computer aided drug design model continues to mature. In modern drug design and discovery,based on the simulation method of structure- molecular docking,which are known as three-dimensional structure of biological macro molecules monomer with a computer simulation to predict the binding mode and the three-dimensional structure of its complexes,as computer-aided important links and step drug molecules designed to take full advantage of high-speed computing power,combined with optimization methods and drug design integration,has become an important area of innovative drug research,but also for discovering lead compounds provide an effective way.As a simulation of intelligent behavior ant colony new bionic optimization algorithm,Ant Colony Optimization(ACO) has the advantages of strong robustness,scalability,excellent distributed computing system,easy Consistency with other methods.Therefore,this article will get Ant Colony Optimization used in molecular docking,and integrate the Ant Colony Optimization into commonly used molecular docking software Autodock platform to replace its global search for the genetic algorithm used to optimize the whole purpose of molecular docking software platform is very practical significance.Combining the ant colony algorithm,which has convergence speed,high precision characteristics,with molecular docking software platform- Auto Dock,it will substitute global search of molecular docking process and ultimately achieve the purpose of optimization of molecular docking platform.The main work in this article is to use the scoring function of Auto Dock 4.2platform,to choose the classic ant colony algorithm as a conformational search algorithm,to replace the original genetic algorithm into Auto Dock 4.2 platform.For the docking,it can be seen as a complex optimization problem of multi-mode function.Improved algorithm of ACO is suitable for almost all variants of optimization problems,and has also made a good outcome in the multi-mode function optimization.This article is intended as a representative of the ant colony algorithm swarm intelligence algorithm into docking platform,through a combination of specificprotein molecules between the test to be a comprehensive evaluation and analysis on this basis,with the typical Auto Dock 4.2 platform test comparing prominent ant colony algorithm in some aspects of superiority,and on the basis of high-performance molecular docking software with international influence will be perfect.We will finally concluded that: a faster convergence and better efficiency will occur when the molecular docking platform based on ant colony algorithm search for the huge conformation generated during the docking process.