Use of tree-based machine learning methods to screen affinitive peptides based on docking data.

Screening peptides with good affinity is an important step in peptide-drug discovery. Recent advancement in computer and data science have made machine learning a useful tool in accurately affinitive-peptide screening. In current study, four different tree-based algorithms, including Classification and regression trees (CART), C5.0 decision tree (C50), Bagged CART (BAG) and Random Forest (RF), were employed to explore the relationship between experimental peptide affinities and virtual docking data, and the performance of each model was also compared in parallel. All four algorithms showed better performances on dataset pre-scaled, -centered and -PCA than other pre-processed dataset. After model re-built and hyperparameter optimization, the optimal C50 model (C50O) showed the best performances in terms of Accuracy, Kappa, Sensitivity, Specificity, F1, MCC and AUC when validated on test data and an unknown PEDV datasets evaluation (Accuracy=80.4 %). BAG and RFO (the optimal RF), as two best models during training process, did not performed as expecting during in testing and unknown dataset validations. Furthermore, the high correlation of the predictions of RFO and BAG to C50O implied the high stability and robustness of their prediction. Whereas although the good performance on unknown dataset, the poor performance in test data validation and correlation analysis indicated CARTO could not be used for future data prediction. To accurately evaluate the peptide affinity, the current study firstly gave a tree-model competition on affinitive peptide prediction by using virtual docking data, which would expand the application of machine learning algorithms in studying PepPIs and benefit the development of peptide therapeutics.

A Random Forest Model for Peptide Classification Based on Virtual Docking Data.

The affinity of peptides is a crucial factor in studying peptide-protein interactions. Despite the development of various techniques to evaluate peptide-receptor affinity, the results may not always reflect the actual affinity of the peptides accurately. The current study provides a free tool to assess the actual peptide affinity based on virtual docking data. This study employed a dataset that combined actual peptide affinity information (active and inactive) and virtual peptide-receptor docking data, and different machine learning algorithms were utilized. Compared with the other algorithms, the random forest (RF) algorithm showed the best performance and was used in building three RF models using different numbers of significant features (four, three, and two). Further analysis revealed that the four-feature RF model achieved the highest Accuracy of 0.714 in classifying an independent unknown peptide dataset designed with the PEDV spike protein, and it also revealed overfitting problems in the other models. This four-feature RF model was used to evaluate peptide affinity by constructing the relationship between the actual affinity and the virtual docking scores of peptides to their receptors.

IILS: Intelligent imaging layout system for automatic imaging report standardization and intra-interdisciplinary clinical workflow optimization.

BACKGROUND: To achieve imaging report standardization and improve the quality and efficiency of the intra-interdisciplinary clinical workflow, we proposed an intelligent imaging layout system (IILS) for a clinical decision support system-based ubiquitous healthcare service, which is a lung nodule management system using medical images. METHODS: We created a lung IILS based on deep learning for imaging report standardization and workflow optimization for the identification of nodules. Our IILS utilized a deep learning plus adaptive auto layout tool, which trained and tested a neural network with imaging data from all the main CT manufacturers from 11,205 patients. Model performance was evaluated by the receiver operating characteristic curve (ROC) and calculating the corresponding area under the curve (AUC). The clinical application value for our IILS was assessed by a comprehensive comparison of multiple aspects. FINDINGS: Our IILS is clinically applicable due to the consistency with nodules detected by IILS, with its highest consistency of 0·94 and an AUC of 90·6% for malignant pulmonary nodules versus benign nodules with a sensitivity of 76·5% and specificity of 89·1%. Applying this IILS to a dataset of chest CT images, we demonstrate performance comparable to that of human experts in providing a better layout and aiding in diagnosis in 100% valid images and nodule display. The IILS was superior to the traditional manual system in performance, such as reducing the number of clicks from 14·45 ±â€¯0·38 to 2, time consumed from 16·87 ±â€¯0·38 s to 6·92 ±â€¯0·10 s, number of invalid images from 7·06 ±â€¯0·24 to 0, and missing lung nodules from 46·8% to 0%. INTERPRETATION: This IILS might achieve imaging report standardization, and improve the clinical workflow therefore opening a new window for clinical application of artificial intelligence. FUND: The National Natural Science Foundation of China.