%0 Journal Article
%T 三维全息原子场作用失量用于苦味肽QSAR的研究<br>QSAR studies of Bitter tasting thresholds Three-dimensional Hol-ographic Vector of Atomic Interaction Field(3D-HoVAIF)
%A 仝建波
%A 李康楠
%A 吴英纪
%A 占培
%J 原子与分子物理学报
%D 2017
%X 本文提出利用三维原子场相互作用矢量(3D-VAIF)对苦味二肽分子结构进行表征，并利用逐步回归(SMR)结合多元性性回归(MLR)建立苦味二肽定量构效关系模型，同时采用内外部双重验证的方法检验模型的稳定性。所建模型相关统计参量如下：复相关系数(Rcum2)、留一法（LOO）交互校验复相关系数(Rcv2)和外部样本校验复相关系数（Qext2）分别为0.983、0.934、0.876。结果表明，三维全息原子矢量法能较好的对苦味二肽结构进行表征，优于以往传统的氨基酸描述子。从而可以为新的强活性肽类药物的分子设计和改造提供了指导。<br>By applying three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) to express the structure of bitter tasting threshold of dipeptide, quantitative structure activity relationship (QSAR) models were built by multiple linear regression (MLR). The obtained MLR models with the squared correlation coefficient between predicted and observed activities (Rcum2) ,squared cross-validation correlation coefficient (Rcv2), and external multiple correlation coefficient(Qext2) were 0.987, 0.934 and 0.851. The results showed that 3D-HoVAIF is superior to the traditional amino acids descriptor for bitter tasting threshold of dipeptide ,due to the high predictive ability. Thus, it can provide guidance for the new active peptide drug molecular design and modification.
%K 三维全息原子场作用矢量 苦味二肽 多元线性回归 定量构效关系&lt
%K br&gt
%K 3D-HoVAIF Bitter tasting thresholds Multiple linear regression QSAR
%U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=15257&flag=1