| 整合药效团的分子对接方法研究 |
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| 引用本文： | 董光,邓学娟.整合药效团的分子对接方法研究[J].计算机应用与软件,2011(10). |
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| 作者姓名： | 董光 邓学娟 |
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| 作者单位： | 长春理工大学计算机科学技术学院;军事医学科学院毒物药物研究所; |
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| 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。
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| 关 键 词： | 虚拟筛选 药效团 PocketV.2 Dock |
RESEARCH ON INTEGRATING MOLECULAR DOCKING APPROACHES OF PHARMACOPHORE |
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| Dong Guang Deng Xuejuan.RESEARCH ON INTEGRATING MOLECULAR DOCKING APPROACHES OF PHARMACOPHORE[J].Computer Applications and Software,2011(10). |
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| Authors: | Dong Guang Deng Xuejuan |
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| Affiliation: | Dong Guang1 Deng Xuejuan2 1(College of Computer Science and Technology,Changchun University of Science and Technology,Changchun 130022,Jilin,China) 2(Institute of Pharmacology and Toxicology,Academy of Military Medical Sciences,Beijing 100850,China) |
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| Abstract: | 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 ... |
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| Keywords: | Virtual screening Pharmacophore Pocket V 2 Dock |
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