部分有机物蝌蚪麻醉活性的预测  

Prediction of the selected organic compounds anesthesia activities to tadpoles

作　　者：仝建波[1,2] 车挺[1,2] 李云飞[1,2] 石强强[1,2] 王平[1,2] 

机构地区：[1]陕西科技大学化学与化工学院,西安710021 [2]陕西科技大学教育部轻化工助剂化学与技术重点实验室,西安710021

出　　处：《原子与分子物理学报》2011年第2期208-212,共5页Journal of Atomic and Molecular Physics

基　　金：陕西省自然科学基础研究计划项目(2009JQ2005);陕西科技大学研究生创新基金

摘　　要：基于定量结构-活性相关性(QSAR)原理,研究了49种有机化合物结构与其蝌蚪麻醉活性的内在定量关系.首先应用分子电性作用矢量(molecular electronegativity interaction vector,MEIV)表征49种有机化合物的结构,再采用多元线性回归(MLR)方法建立了相应的QSAR预测模型,最后对所建模型分别进行了内部验证和外部验证.所建模型的复相关系数(R_(cum))、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.9415、0.9127和0.9253,证明该模型均具有较高的稳定性和预测能力.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 logl/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 

分 类 号：O641.12[理学—物理化学]