山东农业科学2017，Vol.49Issue(2)：67-71,5.DOI:10.14083/j.issn.1001-4942.2017.02.014
醇类化合物对欧洲林蛙蝌蚪毒性的QSAR研究
QSAR Study on Toxicity of Alcohol Compounds to Tadpole of European Rana
摘要
Abstract
The molecular descriptor calculation software PCLIENT was used to obtain 1 666 physicochemical parameters from 123 alcohol organic small molecule compounds.Through the correlation analysis and stepwise linear regression screening,only 14 molecular descriptors were finally reserved.Based on these 14 critical physicochemical properties,QSAR models were established to predict the toxicity of alcohol compounds to tadpole of European Rana by multiple linear regression (MLR),partial least squares regression (PLS) and support vector regression (SVR),respectively.The results showed that the independent predictive determination coefficients(Q2) for 3 models were raised from the initial values of-163.350,-0.019 and 0.686 to 0.860,0.903 and 0.936,respectively.The removal of irrelevant descriptors could significantly improve the prediction accuracy of models.Based on SVR,the fitting accuracy and prediction accuracy both were better,which indicated that the model had better generalization ability and robustness.The comparative results of predicted value and true value from SVR model showed that the screened 14 descriptors had better significance,and the model had better robustness.The method had a wide application prospect in QSAR research of toxic compounds.关键词
醇类化合物/欧洲林蛙蝌蚪/描述符筛选/支持向量回归/定量构效关系Key words
Alcohol compound/Tadpole of European Rana/Descriptor screening/Support vector regression/Quantitative structure-activity relationship分类
生物科学引用本文复制引用
郑景泉,杨浩娜,彭世文,王立峰..醇类化合物对欧洲林蛙蝌蚪毒性的QSAR研究[J].山东农业科学,2017,49(2):67-71,5.基金项目
湖南省自然科学基金项目(2016JJ6060) （2016JJ6060）
