XGB-DrugPred: computational prediction of druggable proteins using eXtreme gradient boosting and optimized features set.

Accurate identification of drug-targets in human body has great significance for designing novel drugs. Compared with traditional experimental methods, prediction of drug-targets via machine learning algorithms has enhanced the attention of many researchers due to fast and accurate prediction. In this study, we propose a machine learning-based method, namely XGB-DrugPred for accurate prediction of druggable proteins. The features from primary protein sequences are extracted by group dipeptide composition, reduced amino acid alphabet, and novel encoder pseudo amino acid composition segmentation. To select the best feature set, eXtreme Gradient Boosting-recursive feature elimination is implemented. The best feature set is provided to eXtreme Gradient Boosting (XGB), Random Forest, and Extremely Randomized Tree classifiers for model training and prediction. The performance of these classifiers is evaluated by tenfold cross-validation. The empirical results show that XGB-based predictor achieves the best results compared with other classifiers and existing methods in the literature.

Identification of the ubiquitin-proteasome pathway domain by hyperparameter optimization based on a 2D convolutional neural network.

The major mechanism of proteolysis in the cytosol and nucleus is the ubiquitin-proteasome pathway (UPP). The highly controlled UPP has an effect on a wide range of cellular processes and substrates, and flaws in the system can lead to the pathogenesis of a number of serious human diseases. Knowledge about UPPs provide useful hints to understand the cellular process and drug discovery. The exponential growth in next-generation sequencing wet lab approaches have accelerated the accumulation of unannotated data in online databases, making the UPP characterization/analysis task more challenging. Thus, computational methods are used as an alternative for fast and accurate identification of UPPs. Aiming this, we develop a novel deep learning-based predictor named "2DCNN-UPP" for identifying UPPs with low error rate. In the proposed method, we used proposed algorithm with a two-dimensional convolutional neural network with dipeptide deviation features. To avoid the over fitting problem, genetic algorithm is employed to select the optimal features. Finally, the optimized attribute set are fed as input to the 2D-CNN learning engine for building the model. Empirical evidence or outcomes demonstrates that the proposed predictor achieved an overall accuracy and AUC (ROC) value using 10-fold cross validation test. Superior performance compared to other state-of-the art methods for discrimination the relations UPPs classification. Both on and independent test respectively was trained on 10-fold cross validation method and then evaluated through independent test. In the case where experimentally validated ubiquitination sites emerged, we must devise a proteomics-based predictor of ubiquitination. Meanwhile, we also evaluated the generalization power of our trained modal via independent test, and obtained remarkable performance in term of 0.862 accuracy, 0.921 sensitivity, 0.803 specificity 0.803, and 0.730 Matthews correlation coefficient (MCC) respectively. Four approaches were used in the sequences, and the physical properties were calculated combined. When used a 10-fold cross-validation, 2D-CNN-UPP obtained an AUC (ROC) value of 0.862 predicted score. We analyzed the relationship between UPP protein and non-UPP protein predicted score. Last but not least, this research could effectively analyze the large scale relationship between UPP proteins and non-UPP proteins in particular and other protein problems in general and our research work might improve computational biological research. Therefore, we could utilize the latest features in our model framework and Dipeptide Deviation from Expected Mean (DDE) -based protein structure features for the prediction of protein structure, functions, and different molecules, such as DNA and RNA.

Identification of Enzymes-specific Protein Domain Based on DDE, and Convolutional Neural Network.

Predicting the protein sequence information of enzymes and non-enzymes is an important but a very challenging task. Existing methods use protein geometric structures only or protein sequences alone to predict enzymatic functions. Thus, their prediction results are unsatisfactory. In this paper, we propose a novel approach for predicting the amino acid sequences of enzymes and non-enzymes via Convolutional Neural Network (CNN). In CNN, the roles of enzymes are predicted from multiple sides of biological information, including information on sequences and structures. We propose the use of two-dimensional data via 2DCNN to predict the proteins of enzymes and non-enzymes by using the same fivefold cross-validation function. We also use an independent dataset to test the performance of our model, and the results demonstrate that we are able to solve the overfitting problem. We used the CNN model proposed herein to demonstrate the superiority of our model for classifying an entire set of filters, such as 32, 64, and 128 parameters, with the fivefold validation test set as the independent classification. Via the Dipeptide Deviation from Expected Mean (DDE) matrix, mutation information is extracted from amino acid sequences and structural information with the distance and angle of amino acids is conveyed. The derived feature maps are then encoded in DDE exploitation. The independent datasets are then compared with other two methods, namely, GRU and XGBOOST. All analyses were conducted using 32, 64 and 128 filters on our proposed CNN method. The cross-validation datasets achieved an accuracy score of 0.8762%, whereas the accuracy of independent datasets was 0.7621%. Additional variables were derived on the basis of ROC AUC with fivefold cross-validation was achieved score is 0.95%. The performance of our model and that of other models in terms of sensitivity (0.9028%) and specificity (0.8497%) was compared. The overall accuracy of our model was 0.9133% compared with 0.8310% for the other model.