分析测试学报2017，Vol.36Issue(2)：224-229,235,7.DOI:10.3969/j.issn.1004-4957.2017.02.012
一种新的氨基酸描述符及其在肽QSAR中的应用
A New Descriptor for Amino Acids and Its Applications in Peptide QSAR
摘要
Abstract
A new descriptor of amino acids,SVREW,was derived from principal components analysis of 41 randic molecular profiles descriptors,44 eigenvalue-based indices descriptors and the matrix of 47 walk and path counts descriptors of amino acids.The structures of angiotensin-converting enzyme(ACE) inhibiting dipeptides and tripeptides,bitter tasting thresholds dipeptides and tetrapeptides,oxytocin,HLA-A* 0201 restricted CTL epitope were characterized with SVREW,using multiple linear regression(MLR) to establish a quantitative structure-activity relationship,at the same time,adopting the methods of internal and external for dual verification of the stability of the model.The relevant statistical parameters were as follows:the correlation coefficient (R2cum),leava-one-out (LO0) cross-validation correlation coefficient (Rev) and external validation correlation coefficient (Q2ext) were 0.994,0.797,0.948 for ACE inhibition dipeptides model;0.896,0.686,0.720 for ACE inhibition tripeptides models,0.955,0.859,0.879 for BTT dipeptides model,0.958,0.796,0.843 for BTT tetrapeptides model,0.990,0.954,0.890 for oxytocin model,0.950,0.748,0.773 for HLA-A* 0201 restricted CTL epitope model,respectively.Studies showed that the MLR models constructed by SVREW descriptor had good fitting and predictive abilities,which was an effective structure characterization method in peptide drugs QSAR study and provided a guidance for new drug discovery and research.关键词
定量构效关系/氨基酸描述符/多元线性回归/肽Key words
quantitative structure-activity relationship/amino acid descriptor/multiple linear regression/peptides分类
化学化工引用本文复制引用
仝建波,李康楠,吴英纪,占培,李玲霄..一种新的氨基酸描述符及其在肽QSAR中的应用[J].分析测试学报,2017,36(2):224-229,235,7.基金项目
国家自然科学基金(21475081) （21475081）
陕西省自然科学基础研究计划(2015JM2057) （2015JM2057）
陕西科技大学研究生创新基金 （）
