摘要
取代芳烃类化合物是重要的化工产品,应用广泛,但大多数具有毒性。本研究根据定量结构-活性相关性(QSAR)原理,研究了38种取代芳烃对发光菌的急性毒性(EC_(50))与其分子结构之间的关系,还应用遗传算法筛选出5个与EC_(50)最为相关的描述符,并应用多元线性回归方法和支持向量机方法建立QSAR模型。结果表明,两种方法所见模型的复相关系数、留一法交互验证系数分别为0.988、0.979和0.991、0.981,对外部预测样本的复相关系数和外部测试集交互验证系数分别为0.913、0.904和0.924、0.906,与相关文献比较,所建QSAR模型均具有更好的预测能力和稳健性。
Substituted aromatic compounds are important chemical products and widely used in many areas,but most of them are toxic.Based on the principle on the relativity between quantitative structure and the activity （QSAR）.In the study the toxicity of 38 sorts of substituted aromatic.compounds to photobacterium phosphoreum and the correlation with their molecule structures was studied,and five descriptors were chosen by using the variable selection method of genetic algorithm.The QSAR model was established with the method of multiple linear regression and support vector machine.The results indicate that the multiple correlation coefficient and cross validation using leave-one-out were 0.988,0.979 and 0.991,0.981,respectively.To validate the predictive power of the resulting models,external validation multiple correlation coefficient and cross validation were 0.913,0.904 and 0.924,0.906,respectively.Comparing to pertinent literature,the QSAR models have more favorable estimation stability and better prediction power.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第6期737-740,共4页
Computers and Applied Chemistry
基金
江苏省自然科学基金项目(SBK200930370)
