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Structural Modeling, Vaccines, and Antiviral Drug Discovery The second section is dedicated to the development and applications of computer-aided procedures for antiviral drug discovery, vaccine candidate selection, and understanding the behavior of the virus, simulating the dynamics of drug targets. In April 2020, during the last pandemic health emergency, we launched a Special Issue hosted by Computation - section Computational Biology, entitled "Computation to Fight SARS-CoV-2 (COVID-19)". In the field of antiviral drug discovery, Brogi and collaborators published two papers within the Special Issue considering two different SARS-CoV-2 drug targets, the RNA-dependent RNA polymerase (RdRp) and the main protease (Mpro or 3CLpro). The findings of this study provide crucial information for anti-COVID-19 drug discovery efforts, identify the primary binding sites for the most significant SARS-CoV-2 proteins, and present a crucial path for the development of novel antivirals [[25]]. [Extracted from the article]

The novel coronavirus (COVID-19), which emerged as a pandemic, has engulfed so many lives and affected millions of people across the world since December 2019. Although this disease is under control nowadays, yet it is still affecting people in many countries. The traditional way of diagnosis is time taking, less efficient, and has a low rate of detection of this disease. Therefore, there is a need for an automatic system that expedites the diagnosis process while retaining its performance and accuracy. Artificial intelligence (AI) technologies such as machine learning (ML) and deep learning (DL) potentially provide powerful solutions to address this problem. In this study, a state-of-the-art CNN model densely connected squeeze convolutional neural network (DCSCNN) has been developed for the classification of X-ray images of COVID-19, pneumonia, normal, and lung opacity patients. Data were collected from different sources. We applied different preprocessing techniques to enhance the quality of images so that our model could learn accurately and give optimal performance. Moreover, the attention regions and decisions of the AI model were visualized using the Grad-CAM and LIME methods. The DCSCNN combines the strength of the Dense and Squeeze networks. In our experiment, seven kinds of classification have been performed, in which six are binary classifications (COVID vs. normal, COVID vs. lung opacity, lung opacity vs. normal, COVID vs. pneumonia, pneumonia vs. lung opacity, pneumonia vs. normal) and one is multiclass classification (COVID vs. pneumonia vs. lung opacity vs. normal). The main contributions of this paper are as follows. First, the development of the DCSNN model which is capable of performing binary classification as well as multiclass classification with excellent classification accuracy. Second, to ensure trust, transparency, and explainability of the model, we applied two popular Explainable AI techniques (XAI). i.e., Grad-CAM and LIME. These techniques helped to address the black-box nature of the model while improving the trust, transparency, and explainability of the model. Our proposed DCSCNN model achieved an accuracy of 98.8% for the classification of COVID-19 vs normal, followed by COVID-19 vs. lung opacity: 98.2%, lung opacity vs. normal: 97.2%, COVID-19 vs. pneumonia: 96.4%, pneumonia vs. lung opacity: 95.8%, pneumonia vs. normal: 97.4%, and lastly for multiclass classification of all the four classes i.e., COVID vs. pneumonia vs. lung opacity vs. normal: 94.7%, respectively. The DCSCNN model provides excellent classification performance consequently, helping doctors to diagnose diseases quickly and efficiently. [ABSTRACT FROM AUTHOR]

The coronavirus (COVID-19) pandemic is putting healthcare systems across the world under unprecedented and increasing pressure according to the World Health Organization (WHO). With the advances in computer algorithms and especially Artificial Intelligence, the detection of this type of virus in the early stages will help in fast recovery and help in releasing the pressure off healthcare systems. In this paper, a GAN with deep transfer learning for coronavirus detection in chest X-ray images is presented. The lack of datasets for COVID-19 especially in chest X-rays images is the main motivation of this scientific study. The main idea is to collect all the possible images for COVID-19 that exists until the writing of this research and use the GAN network to generate more images to help in the detection of this virus from the available X-rays images with the highest accuracy possible. The dataset used in this research was collected from different sources and it is available for researchers to download and use it. The number of images in the collected dataset is 307 images for four different types of classes. The classes are the COVID-19, normal, pneumonia bacterial, and pneumonia virus. Three deep transfer models are selected in this research for investigation. The models are the Alexnet, Googlenet, and Restnet18. Those models are selected for investigation through this research as it contains a small number of layers on their architectures, this will result in reducing the complexity, the consumed memory and the execution time for the proposed model. Three case scenarios are tested through the paper, the first scenario includes four classes from the dataset, while the second scenario includes 3 classes and the third scenario includes two classes. All the scenarios include the COVID-19 class as it is the main target of this research to be detected. In the first scenario, the Googlenet is selected to be the main deep transfer model as it achieves 80.6% in testing accuracy. In the second scenario, the Alexnet is selected to be the main deep transfer model as it achieves 85.2% in testing accuracy, while in the third scenario which includes two classes (COVID-19, and normal), Googlenet is selected to be the main deep transfer model as it achieves 100% in testing accuracy and 99.9% in the validation accuracy. All the performance measurement strengthens the obtained results through the research. [ABSTRACT FROM AUTHOR]

The novel coronavirus (nCoV-2019) is responsible for the acute respiratory disease in humans known as COVID-19. This infection was found in the Wuhan and Hubei provinces of China in the month of December 2019, after which it spread all over the world. By March, 2020, this epidemic had spread to about 117 countries and its different variants continue to disturb human life all over the world, causing great damage to the economy. Through this paper, we have attempted to identify and predict the novel coronavirus from influenza-A viral cases and healthy patients without infection through applying deep learning technology over patient pulmonary computed tomography (CT) images, as well as by the model that has been evaluated. The CT image data used under this method has been collected from various radiopedia data from online sources with a total of 548 CT images, of which 232 are from 12 patients infected with COVID-19, 186 from 17 patients with influenza A virus, and 130 are from 15 healthy candidates without infection. From the results of examination of the reference data determined from the point of view of CT imaging cases in general, the accuracy of the proposed model is 79.39%. Thus, this deep learning model will help in establishing early screening of COVID-19 patients and thus prove to be an analytically robust method for clinical experts. [ABSTRACT FROM AUTHOR]

The SARS-CoV-2 virus has proliferated around the world and caused panic to all people as it claimed many lives. Since COVID-19 is highly contagious and spreads quickly, an early diagnosis is essential. Identifying the COVID-19 patients' mortality risk factors is essential for reducing this risk among infected individuals. For the timely examination of large datasets, new computing approaches must be created. Many machine learning (ML) techniques have been developed to predict the mortality risk factors and severity for COVID-19 patients. Contrary to expectations, deep learning approaches as well as ML algorithms have not been widely applied in predicting the mortality and severity from COVID-19. Furthermore, the accuracy achieved by ML algorithms is less than the anticipated values. In this work, three supervised deep learning predictive models are utilized to predict the mortality risk and severity for COVID-19 patients. The first one, which we refer to as CV-CNN, is built using a convolutional neural network (CNN); it is trained using a clinical dataset of 12,020 patients and is based on the 10-fold cross-validation (CV) approach for training and validation. The second predictive model, which we refer to as CV-LSTM + CNN, is developed by combining the long short-term memory (LSTM) approach with a CNN model. It is also trained using the clinical dataset based on the 10-fold CV approach for training and validation. The first two predictive models use the clinical dataset in its original CSV form. The last one, which we refer to as IMG-CNN, is a CNN model and is trained alternatively using the converted images of the clinical dataset, where each image corresponds to a data row from the original clinical dataset. The experimental results revealed that the IMG-CNN predictive model outperforms the other two with an average accuracy of 94.14%, a precision of 100%, a recall of 91.0%, a specificity of 100%, an F1-score of 95.3%, an AUC of 93.6%, and a loss of 0.22. [ABSTRACT FROM AUTHOR]

COVID-19 has caused millions of infections and deaths over the last 2 years. Machine learning models have been proposed as an alternative to conventional epidemiologic models in an effort to optimize short- and medium-term forecasts that will help health authorities to optimize the use of policies and resources to tackle the spread of the SARS-CoV-2 virus. Although previous machine learning models based on time pattern analysis for COVID-19 sensed data have shown promising results, the spread of the virus has both spatial and temporal components. This manuscript proposes a new deep learning model that combines a time pattern extraction based on the use of a Long-Short Term Memory (LSTM) Recurrent Neural Network (RNN) over a preceding spatial analysis based on a Convolutional Neural Network (CNN) applied to a sequence of COVID-19 incidence images. The model has been validated with data from the 286 health primary care centers in the Comunidad de Madrid (Madrid region, Spain). The results show improved scores in terms of both root mean square error (RMSE) and explained variance (EV) when compared with previous models that have mainly focused on the temporal patterns and dependencies. [ABSTRACT FROM AUTHOR]

To predict the spread of the new coronavirus infection COVID-19, the critical values of spread indicators have been determined for deciding on the introduction of restrictive measures using the city of Moscow as an example. A model was developed using classical methods of mathematical modeling based on exponential regression, the accuracy of the forecast was estimated, and the shortcomings of mathematical methods for predicting the spread of infection for more than two weeks. As a solution to the problem of the accuracy of long-term forecasts for more than two weeks, two models based on machine learning methods are proposed: a recurrent neural network with two layers of long short-term memory (LSTM) blocks and a 1-D convolutional neural network with a description of the choice of an optimization algorithm. The forecast accuracy of ML models was evaluated in comparison with the exponential regression model and one another using the example of data on the number of COVID-19 cases in the city of Moscow. [ABSTRACT FROM AUTHOR]