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首页> 外文期刊>Protein and Peptide Letters >Estimation of Affinity of HLA-A*0201 Restricted CTL Epitope Based on the SCORE Function
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Estimation of Affinity of HLA-A*0201 Restricted CTL Epitope Based on the SCORE Function

机译:基于SCORE函数的HLA-A * 0201限制性CTL表位亲和力估计

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摘要

A set of 70 peptides with affinity for the class I MHC HLA-A*0201 molecule was subjected to quantitative analyses of structure-affinity relationship based on the SCORE function with good results (r2=0.6982, q2=0.6188, RMS=0.280). Then the ‘leave-one-out’ cross-validation (LOO-CV) and an outer test set including 18 outer samples were used to validate the QSAR model, and the results show that the QSAR model has good predictability for outside samples. Statistical analysis showed that the hydrophobic and hydrogen bond interaction played a significant role in peptide-MHC molecule binding. The study also provided useful information for structure modification of CTL epitope, and laid theoretical base for molecular design of therapeutic vaccine.
机译:对一组对I类MHC HLA-A * 0201分子具有亲和力的肽进行了基于SCORE函数的结构亲和关系的定量分析,结果良好(r2 = 0.6982,q2 = 0.6188,RMS = 0.280)。然后,采用“留一法”交叉验证(LOO-CV)和包含18个外部样本的外部测试集来验证QSAR模型,结果表明QSAR模型对于外部样本具有良好的可预测性。统计分析表明,疏水键和氢键相互作用在肽-MHC分子结合中起着重要作用。该研究还为CTL表位的结构修饰提供了有用的信息,为治疗性疫苗的分子设计奠定了理论基础。

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