2-苯基吲哚衍生物的结构表达及其与雌激素受体相对亲和力的估计与预测  

Structural Characterization of 2-Phenylindoles through MEDV for Estimation and Prediction of Relative Binding Affinities by QSAR

作　　者：孙立力[1] 梅虎[1] 李根容[1] 李志良[1] 

机构地区：[1]重庆大学化学化工学院

出　　处：《精细化工》2004年第8期600-604,共5页Fine Chemicals

基　　金：霍英东基金[1998];国家春晖计划教育部启动基金[1999-1-4/38];重庆大学创新基金[2003-5-6]~~

摘　　要：根据原子类型分类,采用分子电性距离矢量,对2 苯基吲哚衍生物完成了参数化表达,并依据定量结构活性关系,结合雌激素受体的相对亲和力,建立了多元线性回归模型,取得良好的效果,当样本数分别为36和32时,多参数模型相关系数分别达0 926和0 944。采用逐步回归对变量进行选择后,所建立的少参数模型其相关系数分别为0 926和0 940。采用留一法交互检验的结果分别为RCV=0 872和RCV=0 826。结果表明所建立的模型具有良好的稳定性和预测能力。A new molecular electronegativity-distance vector (MEDV),which has been developed according to classification of atomic type,is used to describe the chemical structure of a series of 2-phenylindoles and to predict their relative binding affinities (RBA).When the numbers of samples are 36 and 32,the correlation coefficients ( R ) of molecular modeling with six descriptors by multiple linear regression (MLR) are 0.926 and 0 .944,respectively.Then the vectors are selected by stepwise multiple regression (SMR),and the corresponding models are constructed with correlation coefficients of 0 .926 and 0 .940,respectively.Crossvalidation of the models,which contain selected vectors,is performed by leave-one-out procedure (LOO) to give the satisfied results with correlation coefficients of 0 .872 and 0 .826,respectively.The results show that the models constructed are provided with estimation stability and favorable predictive ability.

关 键 词：分子电性距离矢量 2-苯基吲哚 雌激素受体配体 定量结构活性相关 

分 类 号：R962[医药卫生—药理学]