DBGRU-SE: predicting drug-drug interactions based on double BiGRU and squeeze-and-excitation attention mechanism.

The prediction of drug-drug interactions (DDIs) is essential for the development and repositioning of new drugs. Meanwhile, they play a vital role in the fields of biopharmaceuticals, disease diagnosis and pharmacological treatment. This article proposes a new method called DBGRU-SE for predicting DDIs. Firstly, FP3 fingerprints, MACCS fingerprints, Pubchem fingerprints and 1D and 2D molecular descriptors are used to extract the feature information of the drugs. Secondly, Group Lasso is used to remove redundant features. Then, SMOTE-ENN is applied to balance the data to obtain the best feature vectors. Finally, the best feature vectors are fed into the classifier combining BiGRU and squeeze-and-excitation (SE) attention mechanisms to predict DDIs. After applying five-fold cross-validation, The ACC values of DBGRU-SE model on the two datasets are 97.51 and 94.98%, and the AUC are 99.60 and 98.85%, respectively. The results showed that DBGRU-SE had good predictive performance for drug-drug interactions.

An MCDM approach for Reverse vaccinology model to predict bacterial protective antigens.

Reverse vaccinology (RV) is a significant step in sensible vaccine design. In recent years, many machine learning (ML) methods have been used to improve RV prediction accuracy. However, there are still issues with prediction accuracy and programme accessibility in ML-based RV. This paper presents a supervised ML-based method to classify bacterial protective antigens (BPAgs) and identify the model(s) that consistently perform well for the training dataset. Six ML classifiers are used for testing with physiochemical features extracted from a comprehensive training dataset. Selecting the best performing model from different performance metrics (accuracy, precision, recall, F1-score, and AUC-ROC) has not been easy, because all the metrics has the same importance to predict BPAgs. To fix this issue, we propose a soft and hard ranking model based on multi-criteria decision-making (MCDM) approach for selecting the best performing ML method that classifies BPAgs. First, our proposed model uses homologous proteins (positive and negative samples) from Protegen and Uniprot databases. Second, we applied four strategies of Synthetic Minority Oversampling Technique and Edited Nearest Neighbour (SMOTE-ENN) to handle the data imbalance problem and train the model using ML methods. Third, we consider MCDM-based technique for order preference by similarity to the ideal solution (TOPSIS) method integrated with soft and hard ranking model. The entropy is used to obtain weighted evaluation criteria for ranking the models. Our experimental evaluations show that the proposed method with best performing models (Random Forest and Extreme Gradient Boosting) outperforms compared to existing open-source RV methods using benchmark datasets.

Prediction of postoperative recovery in patients with acoustic neuroma using machine learning and SMOTE-ENN techniques.

Acoustic neuroma is a common benign tumor that is frequently associated with postoperative complications such as facial nerve dysfunction, which greatly affects the physical and mental health of patients. In this paper, clinical data of patients with acoustic neuroma treated with microsurgery by the same operator at Xiangya Hospital of Central South University from June 2018 to March 2020 are used as the study object. Machine learning and SMOTE-ENN techniques are used to accurately predict postoperative facial nerve function recovery, thus filling a gap in auxiliary diagnosis within the field of facial nerve treatment in acoustic neuroma. First, raw clinical data are processed and dependent variables are identified based on clinical context and data characteristics. Secondly, data balancing is corrected using the SMOTE-ENN technique. Finally, XGBoost is selected to construct a prediction model for patients' postoperative recovery, and is also compared with a total of four machine learning models, LR, SVM, CART, and RF. We find that XGBoost can most accurately predict the postoperative facial nerve function recovery, with a prediction accuracy of 90.0% and an AUC value of 0.90. CART, RF, and XGBoost can further select the more important preoperative indicators and provide therapeutic assistance to physicians, thereby improving the patient's postoperative recovery. The results show that machine learning and SMOTE-ENN techniques can handle complex clinical data and achieve accurate predictions.

Improving Risk Identification of Adverse Outcomes in Chronic Heart Failure Using SMOTE+ENN and Machine Learning.

PURPOSE: This study sought to develop models with good identification for adverse outcomes in patients with heart failure (HF) and find strong factors that affect prognosis. PATIENTS AND METHODS: A total of 5004 qualifying cases were selected, among which 498 cases had adverse outcomes and 4506 cases were discharged after improvement. The study subjects were hospitalized patients diagnosed with HF from a regional cardiovascular hospital and the cardiology department of a medical university hospital in Shanxi Province of China between January 2014 and June 2019. Synthesizing minority oversampling technology combined with edited nearest neighbors (SMOTE+ENN) was used to pre-process unbalanced data. Traditional logistic regression (LR), k-nearest neighbor (KNN), support vector machine (SVM), random forest (RF), and extreme gradient boosting (XGBoost) were used to build risk identification models, and each model was repeated 100 times. Model discrimination and calibration were estimated using F1-score, the area under the receiver-operating characteristic curve (AUROC), and Brier score. The best performing of the five models was used to identify the risk of adverse outcomes and evaluate the influencing factors. RESULTS: The SME-XGBoost was the best performing model with means of F1-score (0.3673, 95% confidence interval [CI]: 0.3633-0.3712), AUC (0.8010, CI: 0.7974-0.8046), and Brier score (0.1769, CI: 0.1748-0.1789). Age, N-terminal pronatriuretic peptide, pulmonary disease, etc. were the most significant factors of adverse outcomes in patients with HF. CONCLUSION: The combination of SMOTE+ENN and advanced machine learning methods effectively improved the discrimination efficacy of adverse outcomes in HF patients, accurately stratified patients at risk of adverse outcomes, and found the top factors of adverse outcomes. These models and factors emphasize the importance of health status data in determining adverse outcomes in patients with HF.