MolGC: molecular geometry comparator algorithm for bond length mean absolute error computation on molecules.

Density Functional Theory (DFT) is extensively used in theoretical and computational chemistry to study molecular and crystal properties across diverse fields, including quantum chemistry, materials physics, catalysis, biochemistry, and surface science. Despite advances in DFT hardware and software for optimized geometries, achieving consensus in molecular structure comparisons with experimental counterparts remains a challenge. This difficulty is exacerbated by the lack of automated bond length comparison tools, resulting in labor-intensive and error-prone manual processes. To address these challenges, we propose MolGC, a Molecular Geometry Comparator algorithm that automates the comparison of optimized geometries from different theoretical levels. MolGC calculates the mean absolute error (MAE) of bond lengths by integrating data from various DFT software. It provides interactive and customizable visualization of geometries, enabling users to explore different views for enhanced analysis. In addition, it saves MAE computations for further analysis and offers a comprehensive statistical summary of the results. MolGC effectively addresses complex graph labeling challenges, ensuring accurate identification and categorization of bonds in diverse chemical structures. It achieves a 98.91% average rate in correct bond label assignments on an antibiotics dataset, showcasing its effectiveness for comparing molecular bond lengths across geometries of varying complexity and size. The executable file and software resources for running MolGC can be downloaded from https://github.com/AbimaelGP/MolGC/tree/main .

CircadiPy: An open-source toolkit for analyzing chronobiology time series.

BACKGROUND: Chronobiology is the scientific field focused on studying periodicity in biological processes. In mammals, most physiological variables exhibit circadian rhythmicity, such as metabolism, body temperature, locomotor activity, and sleep. The biological rhythmicity can be statistically evaluated by examining the time series and extracting parameters that correlate to the period of oscillation, its amplitude, phase displacement, and overall variability. NEW METHOD: We have developed a library called CircadiPy, which encapsulates methods for chronobiological analysis and data inspection, serving as an open-access toolkit for the analysis and interpretation of chronobiological data. The package was designed to be flexible, comprehensive and scalable in order to assist research dealing with processes affected or influenced by rhythmicity. RESULTS: The results demonstrate the toolkit's capability to guide users in analyzing chronobiological data collected from various recording sources, while also providing precise parameters related to the circadian rhythmicity. COMPARISON WITH EXISTING METHODS: The analysis methodology from this proposed library offers an opportunity to inspect and obtain chronobiological parameters in a straightforward and cost-free manner, in contrast to commercial tools. CONCLUSIONS: Moreover, being an open-source tool, it empowers the community with the opportunity to contribute with new functions, analysis methods, and graphical visualizations given the simplified computational method of time series data analysis using an easy and comprehensive pipeline within a single Python object.

BAT2: an Open-Source Tool for Flexible, Automated, and Low Cost Absolute Binding Free Energy Calculations.

Absolute binding free energy (ABFE) calculations with all-atom molecular dynamics (MD) have the potential to greatly reduce costs in the first stages of drug discovery. Here, we introduce BAT2, the new version of the Binding Affinity Tool (BAT.py), designed to combine full automation of ABFE calculations with high-performance MD simulations, making it a potential tool for virtual screening. We describe and test several changes and new features that were incorporated into the code, such as relative restraints between the protein and the ligand instead of using fixed dummy atoms, support for the OpenMM simulation engine, a merged approach to the application/release of restraints, support for cobinders and proteins with multiple chains, and many others. We also reduced the simulation times for each ABFE calculation, assessing the effect on the expected robustness and accuracy of the calculations.

Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position.

Antioxidants agents play an essential role in the food industry for improving the oxidative stability of food products. In the last years, the search for new natural antioxidants has increased due to the potential high toxicity of chemical additives. Therefore, the synthesis and evaluation of the antioxidant activity in peptides is a field of current research. In this study, we performed a Quantitative Structure Activity Relationship analysis (QSAR) of cysteine-containing 19 dipeptides and 19 tripeptides. The main objective is to bring information on the relationship between the structure of peptides and their antioxidant activity. For this purpose, 1D and 2D molecular descriptors were calculated using the PaDEL software, which provides information about the structure, shape, size, charge, polarity, solubility and other aspects of the compounds. Different QSAR model for di- and tripeptides were developed. The statistic parameters for di-peptides model (R2train = 0.947 and R2test = 0.804) and for tripeptide models (R2train = 0.923 and R2test = 0.847) indicate that the generated models have high predictive capacity. Then, the influence of the cysteine position was analyzed predicting the antioxidant activity for new di- and tripeptides, and comparing them with glutathione. In dipeptides, excepting SC, TC and VC, the activity increases when cysteine is at the N-terminal position. For tripeptides, we observed a notable increase in activity when cysteine is placed in the N-terminal position.

OmicScope unravels systems-level insights from quantitative proteomics data.

Shotgun proteomics analysis presents multifaceted challenges, demanding diverse tool integration for insights. Addressing this complexity, OmicScope emerges as an innovative solution for quantitative proteomics data analysis. Engineered to handle various data formats, it performs data pre-processing - including joining replicates, normalization, data imputation - and conducts differential proteomics analysis for both static and longitudinal experimental designs. Empowered by Enrichr with over 224 databases, OmicScope performs Over Representation Analysis (ORA) and Gene Set Enrichment Analysis (GSEA). Additionally, its Nebula module facilitates meta-analysis from independent datasets, providing a systems biology approach for enriched insights. Complete with a data visualization toolkit and accessible as Python package and a web application, OmicScope democratizes proteomics analysis, offering an efficient and high-quality pipeline for researchers.

BioPipeline Creator-a user-friendly Java-based GUI for managing and customizing biological data pipelines.

Bioinformatics tools are essential for performing analyses in the omics sciences. Given the numerous experimental opportunities arising from advances in the field of omics and easier access to high-throughput sequencing platforms, these tools play a fundamental role in research projects. Despite the considerable progress made possible by the development of bioinformatics tools, some tools are tailored to specific analytical goals, leading to challenges for non-bioinformaticians who need to integrate the results of these specific tools into a customized pipeline. To solve this problem, we have developed the BioPipeline Creator, a user-friendly Java-based GUI that allows different software tools to be integrated into the repertoire while ensuring easy user interaction via an accessible graphical interface. Consisting of client and server software components, BioPipeline Creator provides an intuitive graphical interface that simplifies the use of various bioinformatics tools for users without advanced computer skills. It can run on less sophisticated devices or workstations, allowing users to keep their operating system without having to switch to another compatible system. The server is responsible for the processing tasks and can perform the analysis in the user's local or remote network structure. Compatible with the most important operating systems, available at https://github.com/allanverasce/bpc.git .

RNA-seq validation: software for selection of reference and variable candidate genes for RT-qPCR.

BACKGROUND: Real-time quantitative PCR (RT-qPCR) is one of the most widely used gene expression analyses for validating RNA-seq data. This technique requires reference genes that are stable and highly expressed, at least across the different biological conditions present in the transcriptome. Reference and variable candidate gene selection is often neglected, leading to misinterpretation of the results. RESULTS: We developed a software named "Gene Selector for Validation" (GSV), which identifies the best reference and variable candidate genes for validation within a quantitative transcriptome. This tool also filters the candidate genes concerning the RT-qPCR assay detection limit. GSV was compared with other software using synthetic datasets and performed better, removing stable low-expression genes from the reference candidate list and creating the variable-expression validation list. GSV software was used on a real case, an Aedes aegypti transcriptome. The top GSV reference candidate genes were selected for RT-qPCR analysis, confirming that eiF1A and eiF3j were the most stable genes tested. The tool also confirmed that traditional mosquito reference genes were less stable in the analyzed samples, highlighting the possibility of inappropriate choices. A meta-transcriptome dataset with more than ninety thousand genes was also processed successfully. CONCLUSION: The GSV tool is a time and cost-effective tool that can be used to select reference and validation candidate genes from the biological conditions present in transcriptomic data.

From medical imaging to 3D printed anatomical models: a low-cost, affordable 3D printing approach.

OBJECTIVE: To share our experience in creating precise anatomical models using available open-source software. METHODS: An affordable method is presented, where from a DICOM format of a computed tomography, a segmentation of the region of interest is achieved. The image is then processed for surface improvement and the DICOM format is converted to STL. Error correction is achieved and the model is optimized to be printed by stereolithography with a desktop 3D printer. RESULTS: Precise measurements of the dimensions of the DICOM file (CT), the STL file, and the printed model (3D) were carried out. For the C6 vertebra, the dimensions of the horizontal axis were 55.3 mm (CT), 55.337 mm (STL), and 55.3183 mm (3D). The dimensions of the vertebral body were 14.2 mm (CT), 14.551 mm (STL), and 14.8159 mm (3D). The length of the spinous process was 18.2 mm (CT), 18.283 mm (STL), and 18.2266 mm (3D), while its width was 8.5 mm (CT), 8.3644 mm (STL), and 8.3226 mm (3D). For the C7 vertebra, the dimensions of the horizontal axis were 58.6 mm (CT), 58.739 mm (STL), and 58.7144 mm (3D). The dimensions of the vertebral body were 14 mm (CT), 14.0255 mm (STL), and 14.2312 mm (3D). The length of the spinous process was 18.7 mm (CT), 18.79 mm (STL), and 18.6458 mm (3D), and its width was 8.9 mm (CT), 8.988 mm (STL), and 8.9760 mm (3D). CONCLUSION: The printing of a 3D model of bone tissue using this algorithm is a viable, useful option with high precision.

OBJETIVO: Compartir nuestra experiencia para crear modelos anatómicos precisos utilizando software con licencia abierta disponibles. MÉTODOS: Se presenta un método asequible, en donde a partir de un formato DICOM de una tomografía computarizada se logra una segmentación de la región de interés. Posteriormente se procesa la imagen para una mejora de superficie y se realiza la conversión de formato DICOM a STL. Se logra la corrección de errores y se optimiza el modelo para luego ser impreso por medio de estereolitografía con una impresora 3D de escritorio. RESULTADOS: Se efectuaron mediciones precisas de las dimensiones del archivo DICOM (TC), del archivo STL y del modelo impreso (3D). Para la vértebra C6, las dimensiones del eje horizontal fueron 55.3 mm (TC), 55.337 mm (STL) y 55.3183 mm (3D). Las dimensiones del cuerpo vertebral fueron 14.2 mm (TC), 14.551 mm (STL) y 14.8159 mm (3D). La longitud de la apófisis espinosa fue de 18.2 mm (TC), 18.283 mm (STL) y 18.2266 mm (3D), mientras que su ancho fue de 8.5 mm (TC), 8.3644 mm (STL) y 8.3226 mm (3D). Para la vértebra C7, las dimensiones del eje horizontal fueron 58.6 mm (TC), 58.739 mm (STL) y 58.7144 mm (3D). Las dimensiones del cuerpo vertebral fueron 14 mm (TC), 14.0255 mm (STL) y 14.2312 mm (3D). La longitud de la apófisis espinosa fue de 18.7 mm (TC), 18.79 mm (STL) y 18.6458 mm (3D), y su ancho fue de 8.9 mm (TC), 8.988 mm (STL) y 8.9760 mm (3D). CONCLUSIÓN: La impresión de un modelo en 3D de tejido óseo mediante este algoritmo resulta una opción viable, útil y con una alta precisión.

Development and Evaluation of a Software Designed by a Nursing and Technology Team to Assess the Health Status of Adults over 65 Years of Age.

Objective: This work sought to develop the Actuasalud platform as a useful tool for nursing that permits assessing health, in term of frailty, in population over 65 years of age. Methods: For the design and development of Actuasalud, two working groups were formed: one from nursing with different profiles, to identify the scientific content and a computer science group responsible for the software programming and development. Both teams adapted the scientific content to the technology so that the tool would allow for population screening with detection of health problems and frailty states. Results: The software was developed in three large blocks that include all the dimensions of frailty: a: sociodemographic variables, b: comorbidities, and c: assessment tools of autonomy-related needs that evaluate the dimensions of frailty. At the end of the evaluation, a detailed report is displayed through bar diagram with the diagnosis of each of the dimensions assessed. The assessment in the participating elderly showed that 44.7% (n = 38) of the population was considered not frail, and 55.3%; (n = 47) as frail. Regarding associated pathologies, high blood pressure (67.1%; n = 57), osteoarthritis and/or arthritis (55.3%; n = 47), diabetes (48.2%; n = 41) and falls during the last year (35.3%; n = 30) were highlighted. Conclusion: Actuasalud is an application that allows nursing professionals to evaluate frailty and issue a quick diagnosis with ordered sequence, which helps to provide individualized care to elderly individuals according to the problems detected during the evaluation.

Evaluation of software technical quality for collecting data from patients under palliative care.

OBJECTIVES: to evaluate software technical quality for collecting data from patients under palliative care. METHODS: this is methodological technology evaluation research, according to the technical standard International Organization for Standardization/International Electrotechnical Commission 25040-2011, developed from August 2021 to August 2023. Eight nurses and eight information technology professionals participated as judges, who evaluated six quality characteristics and 23 subcharacteristics. Items that reached a percentage of agreement greater than 70% were considered suitable. RESULTS: the characteristics evaluated by nurses/information technology professionals received the following percentages of agreement, respectively: functional suitability (94%-84%); reliability (100-70%); usability (89.9-66.8%); performance efficiency (95.8%-86.1%); compatibility (95.8-79.6%); and safety (96%-83.4%). CONCLUSIONS: the software was considered suitable in quality evaluation to offer support to nurses in collecting patient data under palliative care, with the potential to operationalize the first Nursing Process stage.

Identification of Novel Bacterial Microproteins Encoded by Small Open Reading Frames Using a Computational Proteogenomics Workflow.

Genome annotation has historically ignored small open reading frames (smORFs), which encode a class of proteins shorter than 100 amino acids, collectively referred to as microproteins. This cutoff was established to avoid thousands of false positives due to limitations of pure genomics pipelines. Proteogenomics, a computational approach that combines genomics, transcriptomics, and proteomics, makes it possible to accurately identify these short sequences by overlaying different levels of omics evidence. In this chapter, we showcase the use of µProteInS, a bioinformatics pipeline developed for the identification of unannotated microproteins encoded by smORFs in bacteria. The workflow covers all the steps from quality control and transcriptome assembly to the scoring and post-processing of mass spectrometry data. Additionally, we provide an example on how to apply the pipeline's machine learning method to identify high-confidence spectra and pinpoint the most reliable identifications from large datasets.

Enhancing Monitoring Performance: A Microservices Approach to Monitoring with Spyware Techniques and Prediction Models.

In today's digital landscape, organizations face significant challenges, including sensitive data leaks and the proliferation of hate speech, both of which can lead to severe consequences such as financial losses, reputational damage, and psychological impacts on employees. This work considers a comprehensive solution using a microservices architecture to monitor computer usage within organizations effectively. The approach incorporates spyware techniques to capture data from employee computers and a web application for alert management. The system detects data leaks, suspicious behaviors, and hate speech through efficient data capture and predictive modeling. Therefore, this paper presents a comparative performance analysis between Spring Boot and Quarkus, focusing on objective metrics and quantitative statistics. By utilizing recognized tools and benchmarks in the computer science community, the study provides an in-depth understanding of the performance differences between these two platforms. The implementation of Quarkus over Spring Boot demonstrated substantial improvements: memory usage was reduced by up to 80% and CPU usage by 95%, and system uptime decreased by 119%. This solution offers a robust framework for enhancing organizational security and mitigating potential threats through proactive monitoring and predictive analysis while also guiding developers and software architects in making informed technological choices.

Proteomic Analysis of In Vitro Plant Tissues (Coffea canephora): A Case of Study.

Since the term proteomics was coined by Marc Wilkins in 1994, there has been an explosion in the number of articles reporting the use of the proteomics technique. As the layers of biological organization and their regulation increase, the complexity of living beings increases. Thus, we go from the genome to tissues, cells, cellular compartments, and phenotypes and the complexity of the tools used to study this complexity also increases. Unlike the genome study, in the case of the proteome, we have a more complex panorama. We have a spatial and temporal proteome. Proteomics helps to answer complex biological questions since proteins' function depends on their molecular structure, subcellular localization, and posttranslational modifications. In this protocol, we describe a methodology to extract proteins using different methods, separating proteins by electrophoresis in double-dimensional gels and analyzing the gels using specialized software that allows obtaining information on the number and abundance of the proteins from the gels.

Comparação de ferramentas dedicada e não dedicada para avaliação do strain atrial esquerdo por speckle tracking em software ecocardiográfico / Comparison of dedicated and non-dedicated tools for evaluating left atrial strain by speckle tracking in echocardiographic software

INTRODUÇÃO: A avaliação da deformação miocárdica do AE por técnica de speckle tracking tem sido de crescente interesse na avaliação funcional dessa câmara. Inicialmente, utilizou-se a adaptação da ferramenta direcionada à análise do ventrículo esquerdo para a análise da câmara atrial, que apresenta particularidades anatômicas. Mais recentemente, ferramentas dedicadas à análise dessa câmara cardíaca têm sido disponibilizadas comercialmente. Os valores de normalidade assumidos baseiam-se em estudos com diferentes ferramentas e softwares. OBJETIVOS: Avaliar o nível de concordância entre as ferramentas dedicada e não dedicada ao átrio esquerdo em software disponível comercialmente (GE EchoPAC Version 204). MÉTODOS: Estudo unicêntrico, transversal, com avaliação ecocardiográfica de 81 pacientes com ecocardiograma transtorácico bidimensional registrado com aquisições completas. Utilizou-se a padronização de técnica por recomendações da American Society of Echocardiography de 2018. Para ambas as ferramentas, foi empregado o método biplanar para obtenção dos valores de strain global longitudinal do AE de seus componentes reservatório (R), conduto (CD) e contrátil (CT). Para análise de concordância entre as ferramentas não dedicada e dedicada à medida de strain AE, realizou-se cálculo da diferença absoluta média (d.a.m.) e análise de Bland-Altman, com descrição da diferença média e dos limites de concordância (±1,96 desvio-padrão). Para análise de variabilidades intraobservador e interobservador foram descritos diferenças absolutas médias e desvio-padrão entre as medidas, bem como empregado o coeficiente de correlação intraclasse (CCI). RESULTADOS: Os valores médios obtidos para strain AE R, CD e CT, não apresentaram diferença significativa quando comparados os softwares não dedicado e dedicado: - strain AE R: 33.2 ± 8.4 vs 33 ± 7.9, p: 0.52, d.a.m.: 1,68 ± 1.28; - strain AE CD: -16.4 ± 5.5 vs -16.2 ± 5.2; p: 0.48; d.a.m.: 2,12 ± 2,10 - strain AE CT: -16.9 ± 5.1 vs -16.7 ± 5.3; p: 0.51; d.a.m.: 1,58 ± 1,31 Para avaliação de variabilidade intraobservador e interobservador das medidas de strain AE R, CD e CT, repetiram-se as análises de forma aleatória e cega aos resultados iniciais após pelo menos quatro semanas da primeira medida em 16 casos aleatórios, com concordância elevada. CONCLUSÃO: Os valores médios obtidos para o strain AE não diferiram significativamente com a escolha da ferramenta dedicada ou não dedicada ao AE em software disponível comercialmente.

Poincaré and SimBio: a versatile and extensible Python ecosystem for modeling systems.

MOTIVATION: Chemical reaction networks (CRNs) play a pivotal role in diverse fields such as systems biology, biochemistry, chemical engineering, and epidemiology. High-level definitions of CRNs enables to use various simulation approaches, including deterministic and stochastic methods, from the same model. However, existing Python tools for simulation of CRN typically wrap external C/C++ libraries for model definition, translation into equations and/or numerically solving them, limiting their extensibility and integration with the broader Python ecosystem. RESULTS: In response, we developed Poincaré and SimBio, two novel Python packages for simulation of dynamical systems and CRNs. Poincaré serves as a foundation for dynamical systems modeling, while SimBio extends this functionality to CRNs, including support for the Systems Biology Markup Language (SBML). Poincaré and SimBio are developed as pure Python packages enabling users to easily extend their simulation capabilities by writing new or leveraging other Python packages. Moreover, this does not compromise the performance, as code can be just-in-time compiled with Numba. Our benchmark tests using curated models from the BioModels repository demonstrate that these tools may provide a potentially superior performance advantage compared to other existing tools. In addition, to ensure a user-friendly experience, our packages use standard typed modern Python syntax that provides a seamless integration with integrated development environments. Our Python-centric approach significantly enhances code analysis, error detection, and refactoring capabilities, positioning Poincaré and SimBio as valuable tools for the modeling community. AVAILABILITY AND IMPLEMENTATION: Poincaré and SimBio are released under the MIT license. Their source code is available on GitHub (https://github.com/maurosilber/poincare and https://github.com/hgrecco/simbio) and can be installed from PyPI or conda-forge.

Development and Evaluation of a Software Designed by a Nursing and Technology Team to Assess the Health Status of Adults over 65 Years of Age / Desarrollo y evaluación de un software diseñado por un equipo de enfermería y tecnología para la valoración del estado de salud de los adultos mayores de 65 año / Desenvolvimento e avaliação de um software desenvolvido por uma equipe de enfermagem e tecnologia para avaliação do estado de saúde de adultos com mais de 65 anos

Objective. This work sought to develop the Actuasalud platformas a useful tool for nursing that permits assessing health, in term of frailty, in population over 65 years of age. Methods. For the design and development of Actuasalud, two working groups were formed: one from nursing with different profiles, to identify the scientific content and a computer science group responsible for the software programming and development. Both teams adapted the scientific content to the technology so that the tool would allow for population screening with detection of health problems and frailty states. Results. The software was developed in three large blocks that include all the dimensions of frailty: a) sociodemographic variables, b) comorbidities, and c) assessment tools of autonomy-related needs that evaluate the dimensions of frailty. At the end of the evaluation, a detailed report is displayed through bar diagram with the diagnosis of each of the dimensions assessed. The assessment in the participating elderly showed that 44.7% (n = 38) of the population was considered not frail, and 55.3%; (n = 47) as frail. Regarding associated pathologies, high blood pressure (67.1%; n = 57), osteoarthritis and/or arthritis (55.3%; n = 47), diabetes (48.2%; n = 41) and falls during the last year (35.3%; n = 30) were highlighted. Conclusion.Actuasalud is an application that allows nursing professionals to evaluate frailty and issue a quick diagnosis with ordered sequence,which helps to provide individualized care to elderly individuals according to the problems detected during the evaluation.

Objetivo. Desarrollar la plataforma Actuasalud como una herramienta útil para enfermería que permita evaluar la salud, en términos de fragilidad, en población mayor de 65 años. Métodos. Para el diseño y desarrollo de Actuasalud,se constituyeron dos grupos de trabajo: uno de enfermería con diferentes perfiles para identificar el contenido científico y uno informático que se responsabilizó de la programación y desarrollo del software. Ambos equipos adaptaron el contenido científico a la tecnología de manera que la herramienta permitiese hacer un cribado poblacional con detección de problemas de salud y estados de fragilidad. Resultados. Se desarrolló el software en tres grandes bloques que incluyen todas las dimensiones de fragilidad: a) variables sociodemográficas, b) comorbilidades y c) herramientas de evaluación de necesidades relacionadas con la autonomía que evalúan las dimensiones de fragilidad. Al finalizar la evaluación, se visualiza un informe detallado mediante diagrama de barras con el diagnóstico de cada una de las dimensiones evaluadas. La evaluación en los mayores participantes mostró que el 44.7% (n = 38) de la población se consideró como no frágil, y un 55.3%; (n = 47) como frágiles. En cuanto a las patologías asociadas, destacaron hipertensión arterial (67,1 %; n = 57), artrosis y/o artritis (55.3%; n = 47), diabetes (48.2 %; n = 41) y caídas en el último año (35,3 %; n = 30). Conclusión.Actuasalud es una aplicación que permite a los profesionales de enfermería evaluar fragilidad y emitir un diagnóstico de forma ágil con secuencia ordenada que ayuda a brindar cuidados individualizados a personas mayores de acuerdo los problemas detectados en la evaluación.

Objetivo. Desenvolver a plataforma Actuasalud como uma ferramenta útil para a enfermagem que permite avaliar a saúde, em termos de fragilidade, numa população com mais de 65 anos. Métodos. Para a concepção e desenvolvimento do Actuasalud foram formados dois grupos de trabalho: um grupo de enfermagem com perfis diferentes, para identificar o conteúdo científico, e um grupo de informática que foi responsável pela programação e desenvolvimento do software. Ambas as equipas adaptaram o conteúdo científico à tecnologia para que a ferramenta permitisse o rastreio da população para detectar problemas de saúde e estados de fragilidade. Resultados. O software foi desenvolvido em três grandes blocos que incluem todas as dimensões da fragilidade: a) variáveis sociodemográficas, b) comorbidades ec) instrumentos de avaliação de necessidades relacionadas à autonomia que avaliam as dimensões da fragilidade. Ao final da avaliação é apresentado um relatório detalhado através de um diagrama de barras com o diagnóstico de cada uma das dimensões avaliadas. A avaliação nos idosos mostrou que 44.7% (n=38) da população foi considerada não frágil e 55.3%; (n=47) como frágil. Quanto às patologias associadas, destacaram-se a hipertensão arterial (67.1%; n=57), a osteoartrite e/ou artrite (55.3%; n=47), a diabetes (48.2%; n=41) e as quedas no último ano (35.3%; n=30). Conclusão. Actuasalud é um aplicativo que permite ao profissional de enfermagem avaliar a fragilidade e emitir um diagnóstico de forma ágil e com sequência ordenada que auxilia no atendimento individualizado ao idoso de acordo com os problemas detectados na avaliação.

SMART Monitoring computer program for oral and skin lesions measurements: analysis through clinical photography

Lesion evaluation through photographs is a common clinical practice and its performance using computational tools is encouraged. Objective: To assess the reliability of the computer program SMART Monitoring (SM) in giving adequate lesion measurements through clinical photography. Materials and methods: A cross-sectional study was conducted with 28 patients diagnosed with oral or skin flat lesions. Each lesion was measured twice: clinically and by photographic image. Photographs were taken using a 3D-printed scale as a reference for SM measurements of the total lesional area (mm²) and the two longest axes (length and width) by two different operators. The agreement was evaluated between the axis's measurements of the two operators with the clinic measurements by the Bland-Altman plot. Results: Both operators revealed excellent agreement (ICC=0.98) regarding measurements of the lesion's axes and the total lesional area with no difference between operators. Comparison of the axes' values from SM to clinical measurements were also not different (p=0.82 and p=0.43). The Bland-Altman plot revealed that most mean differences were within the 95% confidence interval. Conclusion: SMART Monitoring proved to be a reliable tool for measuring oral or skin flat lesions on clinical photographs, regarding length, width, and total area measurements. The values obtained using SMART Monitoring presented an excellent agreement with the clinical measurements. (AU)

Computational Tools for Neuronal Morphometric Analysis: A Systematic Search and Review.

Morphometry is fundamental for studying and correlating neuronal morphology with brain functions. With increasing computational power, it is possible to extract morphometric characteristics automatically, including features such as length, volume, and number of neuron branches. However, to the best of our knowledge, there is no mapping of morphometric tools yet. In this context, we conducted a systematic search and review to identify and analyze tools within the scope of neuron analysis. Thus, the work followed a well-defined protocol and sought to answer the following research questions: What open-source tools are available for neuronal morphometric analysis? What morphometric characteristics are extracted by these tools? For this, aiming for greater robustness and coverage, the study was based on the paper analysis as well as the study of documentation and tests with the tools available in repositories. We analyzed 1,586 papers and mapped 23 tools, where NeuroM, L-Measure, and NeuroMorphoVis extract the most features. Furthermore, we contribute to the body of knowledge with the unprecedented presentation of 150 unique morphometric features whose terminologies were categorized and standardized. Overall, the study contributes to advancing the understanding of the complex mechanisms underlying the brain.

SAnDReS 2.0: Development of machine-learning models to explore the scoring function space.

Classical scoring functions may exhibit low accuracy in determining ligand binding affinity for proteins. The availability of both protein-ligand structures and affinity data make it possible to develop machine-learning models focused on specific protein systems with superior predictive performance. Here, we report a new methodology named SAnDReS that combines AutoDock Vina 1.2 with 54 regression methods available in Scikit-Learn to calculate binding affinity based on protein-ligand structures. This approach allows exploration of the scoring function space. SAnDReS generates machine-learning models based on crystal, docked, and AlphaFold-generated structures. As a proof of concept, we examine the performance of SAnDReS-generated models in three case studies. For all three cases, our models outperformed classical scoring functions. Also, SAnDReS-generated models showed predictive performance close to or better than other machine-learning models such as KDEEP, CSM-lig, and ΔVinaRF20. SAnDReS 2.0 is available to download at https://github.com/azevedolab/sandres.

Efficacy of a radiographic film holder adapter in generating radiographs of dental implants with improved geometric accuracy and sharpness.

STATEMENT OF PROBLEM: Some radiographic film holders produce radiographs with geometric distortion that may interfere with diagnosis. However, whether the distortion can be corrected by adjusting the design of the radiographic film holder is unclear. PURPOSE: The purpose of the study was to develop an adapter for a radiographic film holder model aiming to generate radiographs with greater sharpness and a more accurate geometric representation of dental implants. MATERIAL AND METHODS: The 2-piece adapter was designed using the SketchUp software program and was 3-dimensionally (3D) printed. Implants with internal conical connections were installed in 19 maxillary prototypes in the central incisor region. Five dentists obtained 285 digital periapical radiographs with 3 different radiographic film holders: standard Cone Indicator, Rinn XCP, and adapted Cone Indicator. They then evaluated the radiographic sharpness of the implants threads and their dimensions using the ImageJ software program. The data were analyzed using the Friedman test with the Durbin-Conover post hoc test and MANOVA with the Tukey post hoc test (α=.05). RESULTS: On the mesial surface of the implants, the threads were sharper for the adapted than for the standard Cone Indicator radiographic film holder (P<.05). The adapted Cone Indicator showed a smaller difference between the radiographic and actual implant diameters compared with the Rinn XCP and standard Cone Indicator radiographic film holders (P<.05). CONCLUSIONS: The developed adapter provided radiographs of dental implants with improved sharpness and geometric accuracy.