对于神经介质、激素、肽类与药物的选择性结构的研究甚为重要。因这些研究的资料可能有助于了介这些物质的分子活动模式以及在实际中设计新的兴奋剂或拮抗剂。选择性结构的问题涉及到两个方面,依结构分析法很可能与一个分子的晶态、液态或真空中的选择性结构有关。但对一个柔性强的分子,这种与受体选择结构的对应关系则不一定相符。事实上, The study of the selective structures of neurotransmitters, hormones, peptides and drugs is of great importance. The data from these studies may help to model the molecular activity of these agents and to actually design new stimulants or antagonists. The problem of selective structure involves two aspects, depending on the structural analysis is likely to be related to a molecule’s crystalline, liquid or vacuum selective structure. However, for a flexible molecule, the corresponding relationship with the structure of receptor selection may not be consistent. In fact,