Refactoring and performance analysis of the main CNN architectures: using false negative rate minimization to solve the clinical images melanoma detection problem.

BACKGROUND: Melanoma is one of the deadliest tumors in the world. Early detection is critical for first-line therapy in this tumor pathology and it remains challenging due to the need for histological analysis to ensure correctness in diagnosis. Therefore, multiple computer-aided diagnosis (CAD) systems working on melanoma images were proposed to mitigate the need of a biopsy. However, although the high global accuracy is declared in literature results, the CAD systems for the health fields must focus on the lowest false negative rate (FNR) possible to qualify as a diagnosis support system. The final goal must be to avoid classification type 2 errors to prevent life-threatening situations. Another goal could be to create an easy-to-use system for both physicians and patients. RESULTS: To achieve the minimization of type 2 error, we performed a wide exploratory analysis of the principal convolutional neural network (CNN) architectures published for the multiple image classification problem; we adapted these networks to the melanoma clinical image binary classification problem (MCIBCP). We collected and analyzed performance data to identify the best CNN architecture, in terms of FNR, usable for solving the MCIBCP problem. Then, to provide a starting point for an easy-to-use CAD system, we used a clinical image dataset (MED-NODE) because clinical images are easier to access: they can be taken by a smartphone or other hand-size devices. Despite the lower resolution than dermoscopic images, the results in the literature would suggest that it would be possible to achieve high classification performance by using clinical images. In this work, we used MED-NODE, which consists of 170 clinical images (70 images of melanoma and 100 images of naevi). We optimized the following CNNs for the MCIBCP problem: Alexnet, DenseNet, GoogleNet Inception V3, GoogleNet, MobileNet, ShuffleNet, SqueezeNet, and VGG16. CONCLUSIONS: The results suggest that a CNN built on the VGG or AlexNet structure can ensure the lowest FNR (0.07) and (0.13), respectively. In both cases, discrete global performance is ensured: 73% (accuracy), 82% (sensitivity) and 59% (specificity) for VGG; 89% (accuracy), 87% (sensitivity) and 90% (specificity) for AlexNet.

ENTAIL: yEt aNoTher amyloid fIbrils cLassifier.

BACKGROUND: This research aims to increase our knowledge of amyloidoses. These disorders cause incorrect protein folding, affecting protein functionality (on structure). Fibrillar deposits are the basis of some wellknown diseases, such as Alzheimer, Creutzfeldt-Jakob diseases and type II diabetes. For many of these amyloid proteins, the relative precursors are known. Discovering new protein precursors involved in forming amyloid fibril deposits would improve understanding the pathological processes of amyloidoses. RESULTS: A new classifier, called ENTAIL, was developed using over than 4000 molecular descriptors. ENTAIL was based on the Naive Bayes Classifier with Unbounded Support and Gaussian Kernel Type, with an accuracy on the test set of 81.80%, SN of 100%, SP of 63.63% and an MCC of 0.683 on a balanced dataset. CONCLUSIONS: The analysis carried out has demonstrated how, despite the various configurations of the tests, performances are superior in terms of performance on a balanced dataset.

YAMACS: a graphical interface for GROMACS.

SUMMARY: A graphical user interface for the GROMACS program has been developed as plugins for YASARA molecular graphics suite. The most significant GROMACS methods can be run entirely via a windowed menu system, and the results are shown on screen in real time. AVAILABILITY AND IMPLEMENTATION: YAMACS is written in Python and is freely available for download at https://github.com/YAMACS-SML/YAMACS and is supported on Linux. It has been released under GPL-3.0 license. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

SNARER: new molecular descriptors for SNARE proteins classification.

BACKGROUND: SNARE proteins play an important role in different biological functions. This study aims to investigate the contribution of a new class of molecular descriptors (called SNARER) related to the chemical-physical properties of proteins in order to evaluate the performance of binary classifiers for SNARE proteins. RESULTS: We constructed a SNARE proteins balanced dataset, D128, and an unbalanced one, DUNI, on which we tested and compared the performance of the new descriptors presented here in combination with the feature sets (GAAC, CTDT, CKSAAP and 188D) already present in the literature. The machine learning algorithms used were Random Forest, k-Nearest Neighbors and AdaBoost and oversampling and subsampling techniques were applied to the unbalanced dataset. The addition of the SNARER descriptors increases the precision for all considered ML algorithms. In particular, on the unbalanced DUNI dataset the accuracy increases in parallel with the increase in sensitivity while on the balanced dataset D128 the accuracy increases compared to the counterpart without the addition of SNARER descriptors, with a strong improvement in specificity. Our best result is the combination of our descriptors SNARER with CKSAAP feature on the dataset D128 with 92.3% of accuracy, 90.1% for sensitivity and 95% for specificity with the RF algorithm. CONCLUSIONS: The performed analysis has shown how the introduction of molecular descriptors linked to the chemical-physical and structural characteristics of the proteins can improve the classification performance. Additionally, it was pointed out that performance can change based on using a balanced or unbalanced dataset. The balanced nature of training can significantly improve forecast accuracy.

Evaluating Epidemiological Risk by Using Open Contact Tracing Data: Correlational Study.

BACKGROUND: During the 2020s, there has been extensive debate about the possibility of using contact tracing (CT) to contain the SARS-CoV-2 pandemic, and concerns have been raised about data security and privacy. Little has been said about the effectiveness of CT. In this paper, we present a real data analysis of a CT experiment that was conducted in Italy for 8 months and involved more than 100,000 CT app users. OBJECTIVE: We aimed to discuss the technical and health aspects of using a centralized approach. We also aimed to show the correlation between the acquired contact data and the number of SARS-CoV-2-positive cases. Finally, we aimed to analyze CT data to define population behaviors and show the potential applications of real CT data. METHODS: We collected, analyzed, and evaluated CT data on the duration, persistence, and frequency of contacts over several months of observation. A statistical test was conducted to determine whether there was a correlation between indices of behavior that were calculated from the data and the number of new SARS-CoV-2 infections in the population (new SARS-CoV-2-positive cases). RESULTS: We found evidence of a correlation between a weighted measure of contacts and the number of new SARS-CoV-2-positive cases (Pearson coefficient=0.86), thereby paving the road to better and more accurate data analyses and spread predictions. CONCLUSIONS: Our data have been used to determine the most relevant epidemiological parameters and can be used to develop an agent-based system for simulating the effects of restrictions and vaccinations. Further, we demonstrated our system's ability to identify the physical locations where the probability of infection is the highest. All the data we collected are available to the scientific community for further analysis.