The purpose of this study is to develop a clinical decision support system based on machine learning (ML) algorithms to help the diagnostic of chronic obstructive pulmonary disease (COPD) using forced oscillation (FO) measurements. To this end, the performances of classification algorithms based on Linear Bayes Normal Classifier, K nearest neighbor (KNN), decision trees, artificial neural networks (ANN) and support vector machines (SVM) were compared in order to the search for the best classifier. Four feature selection methods were also used in order to identify a reduced set of the most relevant parameters. The available dataset consists of 7 possible input features (FO parameters) of 150 measurements made in 50 volunteers (COPD, n = 25; healthy, n = 25). The performance of the classifiers and reduced data sets were evaluated by the determination of sensitivity (Se), specificity (Sp) and area under the ROC curve (AUC). Among the studied classifiers, KNN, SVM and ANN classifiers were the most adequate, reaching values that allow a very accurate clinical diagnosis (Se > 87%, Sp > 94%, and AUC > 0.95). The use of the analysis of correlation as a ranking index of the FOT parameters, allowed us to simplify the analysis of the FOT parameters, while still maintaining a high degree of accuracy. In conclusion, the results of this study indicate that the proposed classifiers may contribute to easy the diagnostic of COPD by using forced oscillation measurements.

Background COVID-19 is characterized by a rapid change in the patient’s condition, with major changes occurring over a few days. We aimed to develop and evaluate an emergency system for monitoring patients with COVID-19, which may be useful in hospitals where more severe patients stay in their homes. Methodology/Principal findings The system consists of the home-based patient unit, which is set up around the patient and the hospital unit, which enables the medical staff to telemonitor the patient’s condition and help to send medical recommendations. The home unit allows the data transmission from the patient to the hospital, which is performed using a cell phone application. The hospital unit includes a virtual instrument developed in LabVIEW® environment that can provide a real-time monitoring of the oxygen saturation (SpO2), beats per minute (BPM), body temperature (BT), and peak expiratory flow (PEF). Abnormal events may be fast and automatically identified. After the design details are described, the system is validated by a 30-day home monitoring study in 12 controls and 12 patients with COVID-19 presenting asymptomatic to mild disease. Patients presented reduced SpO2 (p<0.0001) and increased BPM values (p<0.0001). Three patients (25%) presented PEF values between 50 and 80% of the predicted. Three of the 12 monitored patients presented events of desaturation (SpO2<92%). The experimental results were in close agreement with the involved pathophysiology, providing clear evidence that the proposed system can be a useful tool for the remote monitoring of patients with COVID-19. Conclusions An emergency system for home monitoring of patients with COVID-19 was developed in the current study. The proposed system allowed us to quickly respond to early abnormalities in these patients. This system may contribute to conserving hospital resources for those most in need while simultaneously enabling early recognition of patients under acute deterioration, requiring urgent assessment.

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BackgroundThe improvement in sickle cell anemia (SCA) care resulted in the emergence of a large population of adults living with this disease. The mechanisms of lung injury in this new population are largely unknown. The forced oscillation technique (FOT) represents the current state-of-the-art in the assessment of lung function. The present work uses the FOT to improve our knowledge about the respiratory abnormalities in SCA, evaluates the associations of FOT with the functional exercise capacity and investigates the early detection of respiratory abnormalities.Methodology/Principal findingsSpirometric classification of restrictive abnormalities resulted in three categories: controls (n = 23), patients with a normal exam (n = 21) and presenting pulmonary restriction (n = 24). FOT analysis showed that, besides restrictive changes (reduced compliance; p<0.001), there is also an increase in respiratory resistance (p<0.001) and ventilation heterogeneity (p<0.01). FOT parameters are associated with functional exercise capacity (R = -0.38), pulmonary diffusion (R = 0.66), respiratory muscle performance (R = 0.41), pulmonary volumes (R = 0.56) and airway obstruction (R = 0.54). The diagnostic accuracy was evaluated by investigating the area under the receiver operating characteristic curve (AUC). A combination of FOT and machine learning (ML) classifiers showed adequate diagnostic accuracy in the detection of early respiratory abnormalities (AUC = 0.82).ConclusionsIn this study, the use of FOT showed that adults with SCA develop a mixed pattern of respiratory disease. Changes in FOT parameters are associated with functional exercise capacity decline, abnormal pulmonary mechanics and diffusion. FOT associated with ML methods accurately diagnosed early respiratory abnormalities. This suggested the potential utility of the FOT and ML clinical decision support systems in the identification of respiratory abnormalities in patients with SCA.

The purpose of this study was to develop an automatic classifier to increase the accuracy of the forced oscillation technique (FOT) for diagnosing early respiratory abnormalities in smoking patients. The data consisted of FOT parameters obtained from 56 volunteers, 28 healthy and 28 smokers with low tobacco consumption. Many supervised learning techniques were investigated, including logistic linear classifiers, k nearest neighbor (KNN), neural networks and support vector machines (SVM). To evaluate performance, the ROC curve of the most accurate parameter was established as baseline. To determine the best input features and classifier parameters, we used genetic algorithms and a 10-fold cross-validation using the average area under the ROC curve (AUC). In the first experiment, the original FOT parameters were used as input. We observed a significant improvement in accuracy (KNN=0.89 and SVM=0.87) compared with the baseline (0.77). The second experiment performed a feature selection on the original FOT parameters. This selection did not cause any significant improvement in accuracy, but it was useful in identifying more adequate FOT parameters. In the third experiment, we performed a feature selection on the cross products of the FOT parameters. This selection resulted in a further increase in AUC (KNN=SVM=0.91), which allows for high diagnostic accuracy. In conclusion, machine learning classifiers can help identify early smoking-induced respiratory alterations. The use of FOT cross products and the search for the best features and classifier parameters can markedly improve the performance of machine learning classifiers.

This work proposes an explainable artificial intelligence approach to help diagnose COVID-19 patients based on blood test and pathogen variables. Two glass-box models, logistic regression and explainable boosting machine, and two black-box models, random forest and support vector machine, were used to assess the disease diagnosis. Shapley additive explanations were used to explain predictions for the black-box models, while glass-box models feature importance brought insights into the most relevant features. All global explanations show the eosinophils and leukocytes, white blood cells are among the essential features to help diagnose the COVID-19. Moreover, the best model obtained an AUC of 0.87.

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The construction of a molecular topology file is a prerequisite for any classical molecular dynamics simulation. However, the generation of such a file may be very challenging at times, especially for large supramolecules. While many tools are available to provide topologies for large proteins and other biomolecules, the scientific community researching nonbiological systems is not equally well equipped. Here, we present a practical tool to generate topologies for arbitrary supramolecules: The pyPolyBuilder. In addition to linear polymer chains, it also provides the possibility to generate topologies of arbitrary, large, branched molecules, such as, e.g., dendrimers. Furthermore, it also generates reasonable starting structures for simulations of these molecules. pyPolyBuilder is a standalone command-line tool implemented in python. Therefore, it may be easily incorporated in persisting simulation pipelines on any operating systems and with different simulation engines. pyPolyBuilder is freely available on github: https://github.com/mssm-labmmol/pypolybuilder