基于神经网络的蛋白质二级结构预测方法

Arifur Rahman, Anik Mahmud, Pintu Chandra Shill
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摘要

蛋白质二级结构预测是生物信息学领域的一个新兴课题,旨在简要了解蛋白质的功能及其在药物发明、医学和生物学中的作用。在我们的研究中,我们应用了两种基于递归神经网络的方法Bi-LSTM(双向长短期记忆)和LSTM(长短期记忆)。我们的研究主要集中在长度为134的氨基酸一级结构上。最初,我们提出的模型使用三格转换对主要结构字符串生成了一个“语料库索引词典”。每个主结构三元图转换片段都用“索引语料库”中提到的相关索引替换。将索引参数向量输入到我们提出的Bi-LSTM和LSTM模型中。当我们在Bi-LSTM和LSTM模型中分别使用两层和三层LSTM时,得到了最好的精度。为了防止偏倚和最小化过拟合问题,我们为Bi-LSTM和LSTM模型各使用了两个dropout层。我们在ccPDB 2.0基准数据集上运行了我们的模型。该数据集中共有8种状态的蛋白质二级结构。对于sst8二级结构,我们所提出的LSTM模型的准确率达到了83.24%,Bi-LSTM模型的准确率达到了89.10%。我们将模型配置为运行50个epoch,批大小为64。为了编译我们的模型,我们使用了“adam”优化器和“分类交叉熵”损失函数。为了使数据集与我们的模型平衡,我们还采用了5倍交叉验证。
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Neural Network-based Approach to Predict Protein Secondary Structure
Protein Secondary structure prediction is an emerging topic in bioinformatics to understand briefly the functions of protein and their role in drug invention, medicine and biology. In our research we have applied two recurrent neural network based approach Bi-LSTM (Bidirectional Long Short-Term Memory) and LSTM (Long Short-Term Memory). Our research was focused on primary structure up to 134 in length of amino acids. Initially our proposed model produced a ‘Indexed Lexicon of corpus’ using tri-gram conversion for primary structure strings. Each primary structure tri-gram transformed snippets is substituted with its associated index mentioned in ‘Indexed corpus’. The indexed parameter vector inputted into our proposed Bi-LSTM and LSTM model. We got best accuracy when we have used two Bi-LSTM and three LSTM layers respectively in Bi-LSTM and LSTM models. To prevent biasness and minimize overfitting problem we have utilized two dropout layers for each of Bi-LSTM and LSTM model. We have operated our model on ccPDB 2.0 benchmark dataset. There is total eight states protein secondary structure in this dataset. For this sst8 secondary structure we have achieved 83.24% accuracy for our proposed LSTM model and 89.10% accuracy for our Bi-LSTM model. We have configured our model to run for 50 epochs with batch size 64. For compilation of our models we have utilized ‘adam’ optimizer and the ‘categorical crossentropy’ loss function. To make dataset balanced to our model we have also employed 5-fold cross validation.
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