| 多维标度法(MDS)在构效关系分析中的应用 |
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| 引用本文： | 陆忠华,胡永宏,沈斌,迟学斌.多维标度法(MDS)在构效关系分析中的应用[J].计算机与应用化学,2007,24(3):285-290. |
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| 作者姓名： | 陆忠华 胡永宏 沈斌 迟学斌 |
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| 作者单位： | 1. 中国科学院计算机网络信息中心超级计算中心,北京,100080
2. 中央财经大学统计学院,北京,100081;北京林业大学经济管理学院,北京,100083 |
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| 基金项目： | 国家自然科学基金
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科技部资助项目 |
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| 摘 要： | 尝试在构效关系分析中引入新的数量化方法:林知己夫的准记量性多维标度(multi-dimensional scaling,MDS)法。并以芳氧基乙酰肼衍生物抑制单胺氧化酶的效率为例,说明该法的实现步骤和结果分析。该法的结果直观、生动,可以将样本分成明显的高活性区与低活性区,作为判别标准,可以在试验之前预测新样本化合物的活性,以指导新化合物的合成,为在药物分子设计中判断未知化合物的生物活性提供新思路。
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| 关 键 词： | 数量化方法 构效关系 药物设计 多维标度法 |
| 文章编号： | 1001-4160（2007）03-285-290 |
| 修稿时间： | 2006-10-212006-12-28 |
The application of multi-dimensional scaling method in structure-activity relationship research |
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| Lu Zhonghua,Hu Yonghong,Shen Bin,Chi Xuebing.The application of multi-dimensional scaling method in structure-activity relationship research[J].Computers and Applied Chemistry,2007,24(3):285-290. |
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| Authors: | Lu Zhonghua Hu Yonghong Shen Bin Chi Xuebing |
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| Affiliation: | 1. Super Computing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing, 100080, China; 2. Central University of Financial and Economics, Beijing, 100081, China; 3. College of Economy Management, Beijing Forest University, Beijing, 100083, China |
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| Abstract: | A numerical method,multi-dimensional scaling(MDS)method,has been introduced in the research of structure-activity re- lationship(SAR).The Monoamine Oxidase's inhibitors,i.e.aryloxylacetyl hydrazine derivatives,are taken as the example of calcu- lating the training set,in order to illustrate the implementation steps of the MDS method and the analysis of the results.The results ob- tained by using the MDS method were intuitionistic and vivid,which can separate the training set by significant high activity region and lower activity region so as to be taken as the criterions for judging and predicting the activities of new specimen before the specimen be synthesized in lab for guiding the synthesis.To use MDS method in SAR research provides new idea for predicting unknown compounds in computer aided drug design. |
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| Keywords: | numerical method structure-activity relationship(SAR) drug design multi-dimensional scaling(MDS) |
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