原子与分子物理学报2011，Vol.28Issue(2)：208-212,5.DOI:10.3969/j.issn.1000-0364.2011.02.004
部分有机物蝌蚪麻醉活性的预测
Prediction of the selected organic compounds anesthesia activities to tadnoles
摘要
Abstract
This QSAR study relates to the structure of 49 organic compounds and their anesthesia activities to tadpoles. The molecular electronegativity interaction vector (MEIV) was used to describe the chemical structures of 49 organic compounds. Models of multiple linear regression (MLR), tested by internal and external validations, have been employed to simulate the possible quantitative relationship between these selected descriptors and log1/C. The correlation coefficients (Rcum) of the built models,leave-one-out (LOO) cross-validation (RCV) and predicted values versus experimental ones of external samples (Qext) are 0. 9415, 0. 9127 and 0. 9253. From these results,it is suggested that the model had good stability and predict ability.关键词
有机物/分子电性作用矢量/定量构效关系/麻醉活性/蝌蚪Key words
organic compound/ molecular electronegativity interaction vector/ quantitative structure-activity relationships (QSAR)/ anesthetic activity/ tadpoles分类
化学化工引用本文复制引用
仝建波,车挺,李云飞,石强强,王平..部分有机物蝌蚪麻醉活性的预测[J].原子与分子物理学报,2011,28(2):208-212,5.基金项目
陕西省自然科学基础研究计划项目(2009JQ2005) （2009JQ2005）
陕西科技大学研究生创新基金 （）
