杀菌剂、除草剂和杀虫剂的先导筛选规则

Screening Rules of Lead Compounds of Herbicide, Fungicide and Insecticide

摘要: 为了寻找适合于农药的先导筛选规则,对242个杀菌剂、512个除草剂和399个杀虫剂的5个描述符: 疏水常数(LogP)、相对分子质量(MW)、氢键给体数(NHD)、氢键受体数(NHA)、分子极性表面积(PSA)和毒性进行了计算和分析,提出了杀菌剂、除草剂和杀虫剂先导化合物的筛选规则。测试结果显示:杀菌剂、除草剂和杀虫剂的先导筛选规则总体正确率分别为73.3%、 53.3%和63.3%。

Abstract: In order to find screening rules suitable for lead compounds of pesticide,five descriptors: logarithm of partition coefficient of octanol/water (LogP),relative molar weight (MW),number of hydrogen-bond donors (NHD),number of hydrogen-bond acceptors (NHA),polar surface area (PSA) and carcinogenic and mutagenic toxicities of 242 fungicides,512 herbicides and 399 insecticides were calculated and analyzed.Screening rules suitable for lead compounds of herbicide,fungicide and insecticide were proposed.The results showed that correct rate of the rules proposed for fungicides,herbicides and insecticides were 73.3%,53.3% and 63.3%,respectively.