摘要
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。
1 478 pesticides were extracted from BCPC （British Crop Production Council ） The e- Pesticide Manual V5.0 and compared with clinical drugs by chemoinformatics methods, which include statistics on physicochemical properties, molecular fragment usage frequencies and analysis of chemical space distribution. The result showed that the pesticides possess lower molecular weight, higher lipid solubility and significantly more F, C1,P atoms in contrast with clinical drugs. The molecular fragment usage and chemical space distribution of pesticides also showed obvious difference. These results provide valuable guidance to further pesticide design.
出处
《农药学学报》
CAS
CSCD
北大核心
2012年第5期482-488,共7页
Chinese Journal of Pesticide Science
基金
国家自然科学基金(21075046)
863计划资助课题(2011AA10A204-3)
关键词
农药
临床药物
化学空间
分子骨架
描述符
pesticide
medicine
chemical space
molecular scaffold
descriptor
