分子电距矢量用于乙酰苯胺类化合物QSAR研究  

Study on application of molecular electronegativity distance vector in qsar of acetanilide derivatives*

作　　者：薛慧峰[1] 张生万[2] 李美萍[2] 

机构地区：[1]山西大学化学化工学院 [2]山西大学生命科学与技术学院,山西太原030006

出　　处：《化学工程师》2008年第5期6-8,共3页Chemical Engineer

基　　金：山西省科委攻关基金项目(2006031204)

摘　　要：通过对17个乙酰苯胺类化合物的分子电距矢量(MEDV)与其分子最小阻滞浓度(MBC)进行关联,建立多元线性回归模型:lgMBC=1.934-0.043×v5-0.094×v2-0.885×v9,R=0.896。随后采用留一法(LOO)交叉检验(CV)对模型进行了验证,相关系数Rcv=0.847。结果表明,该模型具有良好的稳定性和预测能力。The molecular electronegativity - distance vector （ MEDV ） based on 4 atomic types was used to describe the chemical structure of acetanilides, With the help of multiple linear regression （ MLR）, the quantitative structure - activity relationship （QSAR） model between the MEDV of 17 acetanilides and the minimum blocking concentration （MBC） was established. The equation is ： lgMBC ： 1. 934 - 0. 043 × v5 - 0.094× v2 - 0.885 × v9, the correlation coefficient is 0. 896. The estimation stabiliry of the model was analyzed by leave - one - out LOO） cross - validation （CV） , the corresponding correlation coefficient is 0. 847. The results show that MEDV is an excellent topological index with good structural selectivity, and the model had good stability and predictability.

关 键 词：MEDV 乙酰苯胺 定量结构-活性关系 

分 类 号：O625.63[理学—有机化学]