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应用新型的三维氨基酸描述子-SVTD对65个HLA-A~*0201限制性CTL表位肽进行结构表征,通过多元线性回归对其结构与活性的关系建立定量构效关系QSAR模型,采用内外双重验证的办法分析验证模型的稳定性,建模计算值,留一法(leave-one-out,LOO)交互检验预测值和外部样本预测值的相关系数R,R_(cv),Q_(ext)分别为:0.949,0.899,0.922。表明SVTD描述子能够系统地表征肽与生物活性相关的结构,且所产生的定量构效关系模型,预测HLA-A0201活性的能力较好,可以为改造CTL表位肽结构提供理论基础。
A novel three-dimensional amino acid descriptor, SVTD, was used to characterize the structure of 65 HLA-A * 0201 restricted CTL epitope peptides. QSAR model was constructed by multivariate linear regression and the relationship between structure and activity was established. Validation method to verify the stability of the model, modeling the calculated value, leave-one-out (LOO) interaction test prediction value and the external sample correlation coefficient R, R_ (cv), Q_ (ext) Respectively: 0.949,0.899,0.922. The results showed that SVTD descriptors could systematically characterize the structures of peptides related to biological activity. The quantitative structure-activity relationship model generated by SVTD descriptors could better predict the activity of HLA-A0201 and provide a theoretical basis for the CTL epitope peptide structure alteration.