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从大英农作物生产研究会e-农药手册(The e-Pesticide Manual V5.0)中提取了1 478个各类农药,利用化学信息学方法对比了农药与临床药物在物理化学性质、分子骨架等方面的差异,分析了二者在化学空间中的分布特点。结果表明:农药具有相对较低的相对分子质量和较高的脂溶性,其F、Cl、P等元素含量明显高于临床药物;在分子骨架和化学空间分布上二者也有着显著差异。因此,在将医药研发的技术应用到农药研发时,应根据农药的特点适当调整设计或计算参数。
A total of 1 478 pesticides were extracted from the e-Pesticide Manual V5.0 by using the method of chemical informatics to compare the physicochemical properties and molecular skeletons of pesticides and clinical drugs The differences between the two in the chemical space analysis of the distribution characteristics. The results showed that pesticides had relatively low relative molecular mass and high fat solubility. The contents of F, Cl and P were obviously higher than those of clinical drugs. There were also significant differences in molecular skeleton and chemical spatial distribution. Therefore, when applying the technology developed in medicine to the research and development of pesticides, the design or calculation parameters should be appropriately adjusted according to the characteristics of pesticides.