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引言系统药物设计的目的在于寻找新药时最经济地使用实验手段。定量构效关系在新药研制中虽然可能起重要作用,但只能应用在大量化合物已被合成并进行了药理实验之后。欲对某一可能有疗效的新的化学结构类型进行系统设计,必须遵守两条原则:1.合成的化合物必须能给出满意数量的、确切的构效关系信息。因为结构相似的化合物会产生重复多余的信息,故应使试验化合物具备合理的异化性(dissimilarity)。明确的信息取决于试验化合物理化性质和拓扑学性质参数之间的独立性,因此测试组必须是正交的。从
Introduction The purpose of systematic drug design is to find the most economical use of experimental techniques when searching for new drugs. Quantitative structure-activity relationship may play an important role in the development of new drugs, but only after a large number of compounds have been synthesized and pharmacologically tested. In order to systematically design a new class of chemical structures that may have therapeutic potential, two principles must be observed: 1. The synthesized compounds must give a satisfactory number of exact structure-activity relationship information. Because structurally similar compounds produce redundant, redundant information, the test compound should have a reasonable dissimilarity. The exact information depends on the independence between the physicochemical and topological properties of the test compound, so the test set must be orthogonal. From