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首页> 外文期刊>Frontiers in Bioengineering and Biotechnology >Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction
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Dipeptide Frequency of Word Frequency and Graph Convolutional Networks for DTA Prediction

机译:DTA预测词频率和图表卷积网络的二肽频率

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Deep learning is an effective method to capture drug-target binding affinity, but low accuracy is still an obstacle to be overcome. Thus, we propose a novel predictor for drug-target binding affinity based on dipeptide frequency of word frequency encoding and a hybrid graph convolutional network. Word frequency characteristics of natural language are used to improve the frequency characteristics of peptides to express target proteins. For each drug molecules, the five different features of drug atoms and the atomic bond relationships are expressed as graphs. The obtained protein features and graph structure are used as the input of convolution neural network and the input of graph convolution neural network respectively. A prediction model is established to predict the drug affinity by calculating the hidden relationship. In the KIBA data set test experiment, the consistency coefficient of the model is 0.901, which is 0.01 higher than the existing model, and the MSE (mean square error) of the model is 0.126, which is 5% lower than the existing model. In Davis data set test experiment, the consistency coefficient of the model is 0.895, which is 0.006 higher than the existing model, and the MSE of the model is 0.220, which is 4% lower than the existing model. These results show that our proposed method can not only predict the a?nity better than those existing models, but also outperform unitary deep learning approaches.
机译:深度学习是捕获药物目标结合亲和力的有效方法,但低精度仍然是要克服的障碍。因此,我们提出了一种基于词频编码的二肽频率和混合图卷积网络的药物 - 靶结合亲和力的新型预测因子。自然语言的字频特性用于改善肽的频率特性表达靶蛋白。对于每种药物分子,药物原子的五种不同特征和原子键合关系表示为图。所获得的蛋白质特征和图形结构用作卷积神经网络的输入分别和图卷积神经网络的输入。建立预测模型以通过计算隐藏的关系来预测药物亲和力。在Kiba数据集测试实验中,模型的一致性系数为0.901,比现有模型高0.01,模型的MSE(均方误差)为0.126,比现有模型低5%。在戴维斯数据集测试实验中,模型的一致性系数为0.895,比现有模型高0.895,而模型的MSE为0.220,比现有模型低4%。这些结果表明,我们所提出的方法不仅可以比现有型号更好地预测A?NINY,而且还优于唯一的深度学习方法。

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