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中文摘要：
尝试在药物设计构效关系研究中引入分层聚类与判别分析相结合的数量化方法,并以芳氧基乙酰肼衍生物对单胺氧化酶的抑制率为例,具体说明了该方法的实现步骤和结果分析。该方法所得的结果直观生动,可以在实际实验之前较明显地判别出新样本（化合物）的活性属类,对化合物进行活性预测,以指导新化合物的合成。该方法为药物分子设计中判断未知化合物的生物活性提供了新的思路。
英文摘要：
A numerical method, clustering-discriminating analysis（C-DA） method was introduced in the research of structureactivity relationship （SAR）. The monoamine oxidase＇ s inhibitors, i.e. aryloxyacetamide hydrazine derivatives, were taken as the example of calculating the training set, in order to illustrate the implementation steps of the C-DA method and the analysis of the results. The results obtained by using the C-DA method were intuitionistic, vivid and convenient, which could separate the training set by significant high activity group and lower activity group 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 C-DA method in SAR research provides new idea for predicting unknown compounds in computer aided drug design.
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A parallel algorithm with interface prediction and correction for spherical geometric transport equa
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