Background: The key to modern drug discovery is to find, identify and prepare drug molecular targets. However, due to the influence of throughput, precision and cost, traditional experimental methods are difficult to be widely used to infer these potential Drug-Target Interactions (DTIs). Therefore, it is urgent to develop effective computational methods to validate the interaction between drugs and target.Methods: We developed a deep learning-based model for DTIs prediction. The proteins evolutionary features are extracted via Position Specific Scoring Matrix (PSSM) and Legendre Moment (LM) and associated with drugs molecular substructure fingerprints to form feature vectors of drug-target pairs. Then we utilized the Sparse Principal Component Analysis (SPCA) to compress the features of drugs and proteins into a uniform vector space. Lastly, the deep long short-term memory (DeepLSTM) was constructed for carrying out prediction.Results: A significant improvement in DTIs prediction performance can be observed on experimental results, with AUC of 0.9951, 0.9705, 0.9951, 0.9206, respectively, on four classes important drug-target datasets. Further experiments preliminary proves that the proposed characterization scheme has great advantage on feature expression and recognition. We also have shown that the proposed method can work well with small dataset.Conclusion: The results demonstration that the proposed approach has a great advantage over state-of-the-art drug-target predictor. To the best of our knowledge, this study first tests the potential of deep learning method with memory and Turing completeness in DTIs prediction.

Identification of drug-target interactions (DTIs) is a significant step in the drug discovery or repositioning process. Compared with the time-consuming and labor-intensive in vivo experimental methods, the computational models can provide high-quality DTI candidates in an instant. In this study, we propose a novel method called LGDTI to predict DTIs based on large-scale graph representation learning. LGDTI can capture the local and global structural information of the graph. Specifically, the first-order neighbor information of nodes can be aggregated by the graph convolutional network (GCN); on the other hand, the high-order neighbor information of nodes can be learned by the graph embedding method called DeepWalk. Finally, the two kinds of feature are fed into the random forest classifier to train and predict potential DTIs. The results show that our method obtained area under the receiver operating characteristic curve (AUROC) of 0.9455 and area under the precision-recall curve (AUPR) of 0.9491 under 5-fold cross-validation. Moreover, we compare the presented method with some existing state-of-the-art methods. These results imply that LGDTI can efficiently and robustly capture undiscovered DTIs. Moreover, the proposed model is expected to bring new inspiration and provide novel perspectives to relevant researchers.

Self-interacting proteins (SIPs), whose more than two identities can interact with each other, play significant roles in the understanding of cellular process and cell functions. Although a number of experimental methods have been designed to detect the SIPs, they remain to be extremely time-consuming, expensive, and challenging even nowadays. Therefore, there is an urgent need to develop the computational methods for predicting SIPs. In this study, we propose a deep forest based predictor for accurate prediction of SIPs using protein sequence information. More specifically, a novel feature representation method, which integrate position-specific scoring matrix (PSSM) with wavelet transform, is introduced. To evaluate the performance of the proposed method, cross-validation tests are performed on two widely used benchmark datasets. The experimental results show that the proposed model achieved high accuracies of 95.43 and 93.65% on human and yeast datasets, respectively. The AUC value for evaluating the performance of the proposed method was also reported. The AUC value for yeast and human datasets are 0.9203 and 0.9586, respectively. To further show the advantage of the proposed method, it is compared with several existing methods. The results demonstrate that the proposed model is better than other SIPs prediction methods. This work can offer an effective architecture to biologists in detecting new SIPs.

Identifying protein–protein interactions (PPIs) is crucial to comprehend various biological processes in cells. Although high-throughput techniques generate many PPI data for various species, they are only a petty minority of the entire PPI network. Furthermore, these approaches are costly and time-consuming and have a high error rate. Therefore, it is necessary to design computational methods for efficiently detecting PPIs. In this study, a random projection ensemble classifier (RPEC) was explored to identify novel PPIs using evolutionary information contained in protein amino acid sequences. The evolutionary information was obtained from a position-specific scoring matrix (PSSM) generated from PSI-BLAST. A novel feature fusion scheme was then developed by combining discrete cosine transform (DCT), fast Fourier transform (FFT), and singular value decomposition (SVD). Finally, via the random projection ensemble classifier, the performance of the presented approach was evaluated on Yeast, Human, and H. pylori PPI datasets using 5-fold cross-validation. Our approach achieved high prediction accuracies of 95.64%, 96.59%, and 87.62%, respectively, effectively outperforming other existing methods. Generally speaking, our approach is quite promising and supplies a practical and effective method for predicting novel PPIs.

It is significant for biological cells to predict self-interacting proteins (SIPs) in the field of bioinformatics. SIPs mean that two or more identical proteins can interact with each other by one gene expression. This plays a major role in the evolution of protein‒protein interactions (PPIs) and cellular functions. Owing to the limitation of the experimental identification of self-interacting proteins, it is more and more significant to develop a useful biological tool for the prediction of SIPs from protein sequence information. Therefore, we propose a novel prediction model called RP-FFT that merges the Random Projection (RP) model and Fast Fourier Transform (FFT) for detecting SIPs. First, each protein sequence was transformed into a Position Specific Scoring Matrix (PSSM) using the Position Specific Iterated BLAST (PSI-BLAST). Second, the features of protein sequences were extracted by the FFT method on PSSM. Lastly, we evaluated the performance of RP-FFT and compared the RP classifier with the state-of-the-art support vector machine (SVM) classifier and other existing methods on the human and yeast datasets; after the five-fold cross-validation, the RP-FFT model can obtain high average accuracies of 96.28% and 91.87% on the human and yeast datasets, respectively. The experimental results demonstrated that our RP-FFT prediction model is reasonable and robust.