摘要
通过对计算机药物虚拟筛选技术、Dock评分函数体系和PocketV.2评分方法的分析,研究Dock评分函数体系及其源代码、PocketV.2评分方法及其源代码,提出基于药效团的计算机药物虚拟筛选方法。利用模拟配体与受体真实相互作用的分子间距离及性质的点模式匹配算法,实现了基于药效团的计算机药物虚拟筛选。在超性能计算集群环境下运行,并对该算法进行了测试,结果表明具有较强的可靠性和较高的准确性。
In this paper we studied the scoring function system of Dock and its source code,the scoring method of PocketV.2 and its source code according to the analyses on the virtual screening technology of medication with computer,the scoring function system of Dock and the scoring method of PocketV.2,and proposed the pharmacophore-based virtual screening method of medication with computer.The method was implemented by utilising the spot pattern matching algorithm that simulates the distance and characters between ligands and acceptors with real interactions.The method has been run in the environment of the ultraperformance computation group,and has been tested as well.The result indicated that the method has strong reliability and high accuracy.
出处
《计算机应用与软件》
CSCD
2011年第10期178-179,186,共3页
Computer Applications and Software
