The analysis and prediction of small molecule binding sites is very important for drug discovery and drug design. The traditional experimental methods for detecting small molecule binding sites are usually expensive and time consuming, and the tools for single species small molecule research are equally inefficient. In recent years, some algorithms for predicting binding sites of protein-small molecules have been developed based on the geometric and sequence characteristics of proteins. In this paper, we have proposed SmoPSI, a classification model based on the XGBoost algorithm for predicting the binding sites of small molecules, using protein sequence information. The model achieved better results with an AUC of 0.918 and an ACC of 0.913. The experimental results demonstrate that our method achieves high performances and outperforms many existing predictors. In addition, we also analyzed the binding residues and nonbinding residues and finally found the PSSM; hydrophilicity, hydrophobicity, charge, and hydrogen bonding have obviously different effects on the binding-site predictions.
The studies on drug-protein interactions (DPIs) had significant for drug repositioning, drug discovery, and clinical medicine. The biochemical experimentation (in vitro) requires a long time and high cost to be confirmed because it is difficult to estimate. Therefore, a feasible solution is to predict DPIs efficiently with computers. We propose a link prediction method based on drug-protein interaction (DPI) local structural similarity (DLS) for predicting the DPIs. The DLS method combines link prediction and binary network structure to predict DPIs. The tenfold cross-validation method was applied in the experiment. After comparing the predictive capability of DLS with the improved similaritybased network prediction method, the results of DLS on the test set are significantly better. Moreover, several candidate proteins were predicted for three approved drugs, namely captopril, desferrioxamine and losartan, and these predictions are further validated by the literature. In addition, the combination of the Common Neighborhood (CN) method and the DLS method provides a new idea for the integrated application of the link prediction method.
Electroencephalography (EEG) is recorded by electrodes from different areas of the brain and is commonly used to measure neuronal activity. EEG-based methods have been widely used for emotion recognition recently. However, most current methods for EEG-based emotion recognition do not fully exploit the relationship of EEG channels, which affects the precision of emotion recognition. To address the issue, in this paper, we propose a novel method for EEG-based emotion recognition called CR-GCN: Channel-Relationships-based Graph Convolutional Network. Specifically, topological structure of EEG channels is distance-based and tends to capture local relationships, and brain functional connectivity tends to capture global relationships among EEG channels. Therefore, in this paper, we construct EEG channel relationships using an adjacency matrix in graph convolutional network where the adjacency matrix captures both local and global relationships among different EEG channels. Extensive experiments demonstrate that CR-GCN method significantly outperforms the state-of-the-art methods. In subject-dependent experiments, the average classification accuracies of 94.69% and 93.95% are achieved for valence and arousal. In subject-independent experiments, the average classification accuracies of 94.78% and 93.46% are obtained for valence and arousal.
Accurate sleep staging results can be used to measure sleep quality, providing a reliable basis for the prevention and diagnosis of sleep-related diseases. The key to sleep staging is the feature representation of EEG signals. Existing approaches rarely consider local features in feature extraction, and fail to distinguish the importance of critical and non-critical local features. We propose an innovative model for automatic sleep staging with single-channel EEG, named CAttSleepNet. We add an attention module to the convolutional neural network (CNN) that can learn the weights of local sequences of EEG signals by exploiting intra-epoch contextual information. Then, a two-layer bidirectional-Long Short-Term Memory (Bi-LSTM) is used to encode the global correlations of successive epochs. Therefore, the feature representations of EEG signals are enhanced by both local and global context correlation. Experimental results achieved on two real-world sleep datasets indicate that the CAttSleepNet model outperforms existing models. Moreover, ablation experiments demonstrate the validity of our proposed attention module.
Link prediction based on bipartite networks can not only mine hidden relationships between different types of nodes, but also reveal the inherent law of network evolution. Existing bipartite network link prediction is mainly based on the global structure that cannot analyze the role of the local structure in link prediction. To tackle this problem, this paper proposes a deep link-prediction (DLP) method by leveraging the local structure of bipartite networks. The method first extracts the local structure between target nodes and observes structural information between nodes from a local perspective. Then, representation learning of the local structure is performed on the basis of the graph neural network to extract latent features between target nodes. Lastly, a deep-link prediction model is trained on the basis of latent features between target nodes to achieve link prediction. Experimental results on five datasets showed that DLP achieved significant improvement over existing state-of-the-art link prediction methods. In addition, this paper analyzes the relationship between local structure and link prediction, confirming the effectiveness of a local structure in link prediction.
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