1. 上海理工大学医疗器械与食品学院
2. 上海海事大学信息工程学院
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苏淅娜, 管骁, 刘静. 基于不同建模方法的ACE抑制肽QSAR比较研究[J]. 分析测试学报, 2013,32(5):604-608.
QSAR Study of Angiotensin I-Converting Enzyme Inhibitory Peptides Based on Different Modeling Methods[J]. 2013,32(5):604-608.
以自组建的血管紧张素转化酶(Angiotensin I-converting enzyme)抑制肽库为研究对象,采用氨基酸描述符SVHEHS(Scores vector of hydrophobic,electronic,hydrogen bonds and steric properties)对各肽样本进行结构表征后,进行自交叉协方差(Auto cross covariances,ACC)处理,并分别利用多元线性回归(Multiple linear regression,MLR)、偏最小二乘(Partial least square regression,PLS)、人工神经网络(Artificial neural networks,ANN)3种建模方法进行ACE抑制肽QSAR建模。结果显示,所得MLR、PLS与ANN模型的相关系数(Correlation coefficient,R2)分别为0.744、0.862、0.958,留一交叉验证相关系数(Leave-one-out cross-validated correlation coefficient,Q2LOO)分别为0.532、0.829、0.948,外部验证复相关系数(External validated correlation coefficient,Q2ext)分别为0.567、0.632、0.634。因此,SVHEHS结合上述3种建模方法均适用于ACE抑制肽的QSAR研究,其中ANN的建模效果最优。
A new ACE inhibitory peptides database was self-established.After the structures of peptide samples with different lengths were characterized using amino acid descriptors SVHEHS,the data obtained were treated for standardization by auto cross covariances(ACC).Then three modeling methods,namely multiple linear regression(MLR),partial least squares(PLS) and artificial neural network(ANN) were used to establish the models of the QSAR of ACE inhibitory peptides,respectively.The results showed that R2(correlation coefficient) of MLR,PLS and ANN models were 0.744,0.862 and 0.958,Q2LOO(leave-one-out cross-validated correlation coefficient) were 0.532,0.829 and 0.948,and Q2ext(external validated correlation coefficient) were 0.567,0.632 and 0.634,respectively.Hence,the combinations of SVHEHS and the above three modeling approaches were all useful for the QSAR of ACE inhibitory peptides,in which ANN modeling approach is the best.
血管紧张素转化酶抑制肽定量构效关系多元线性回归偏最小二乘人工神经网络
angiotensin I-converting enzyme inhibitory peptidesquantitative structure activity relationshipmultiple linear regressionpartial least square regressionartificial neural networks
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