系统药物设计的目的在于经济地利用实验能力以研制有治疗价值的化合物。尽管定量构-效关系(QSAR)在新药研究中能起重要作用,但其应用仅限于在合成了大量试验化合物并作过药理试验嗣后的阶段。然而,在构思出估计有治疗价值的化合物的结构后,药物设计便可从一开始就系统地进行。若无任何结构-活性关系可循,要经济地进行设计以图使试验化合物提供明确的构-效关系的最佳信息量,就得注意不相似性(Dissimilarity)和正交性(Or- The purpose of systematic drug design is to economically exploit experimental capabilities to develop therapeutically valuable compounds. Although quantitative structure-activity relationship (QSAR) can play an important role in the study of new drugs, its application is limited to the later stages of the synthesis of a large number of test compounds and pharmacological tests. However, after conceiving the structure of a compound that is of therapeutic value, the design of the drug can be systematically performed from the outset. Without any structure-activity relationship to follow and to be economically engineered to provide the test compound with the best amount of information for a well-constructed relationship between structure and activity, one must pay attention to Dissimilarity and Or-