A Case Report of a Mixed-Methods Assessment of Patient Experiences to Inform Quality Improvement in an Emergency Department in Argentina.

The objective of this paper is to explore how an emergency department in Argentina collected patient experience perspectives using varied tools to inform improvement activities. A case report of a mixed-methods assessment of patient experiences to inform quality improvement in an Emergency Department in Argentina. This study was conducted from July 2022 to December 2023 at Hospital Italiano de Buenos Aires, Argentina.

Effect of the PROFIT-BR exercise program on physical fitness of children: a protocol study.

Background: Considering that school environments are important and have the potential to promote an active lifestyle with direct impacts on physical, motor, cognitive, affective, and psychological aspects, the objective of this study was to evaluate the effect of a physical exercise program in the school context.

Methods: A parallel, two-arm experimental research project carried out over 19 weeks, with two non-consecutive weekly classes of 60 min, with the inclusion of PROFIT-BR in the initial 15 min of the class followed by 40 min based on specific physical education skills on indicators of physical fitness in children. Estimates of excess weight and visceral fat will be measured and assessed by body mass index and waist-to-height ratio, respectively, and cardiorespiratory fitness by performance in the six-minute run/walk test.

Approaching Pharmacological Space: Events and Components.

The pharmacological space comprises all the dynamic events that determine the bioactivity (and/or the metabolism and toxicity) of a given ligand. The pharmacological space accounts for the structural flexibility and property variability of the two interacting molecules as well as for the mutual adaptability characterizing their molecular recognition process. The dynamic behavior of all these events can be described by a set of possible states (e.

An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates.

In silico prediction of xenobiotic metabolism is an important strategy to accelerate the drug discovery process, as candidate compounds often fail in clinical phases due to their poor pharmacokinetic profiles. Here we present Meta, a dataset of quantum-mechanical (QM) optimized metabolic substrates, including force field parameters, electronic and physicochemical properties. Meta comprises 2054 metabolic substrates extracted from the MetaQSAR database.

Corrigendum to "Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities" [Comput Struct Biotechnol J vol. 23 (2024) 2141-2151].

[This corrects the article DOI: 10.1016/j.csbj.

School-Age Talent Identification in Female Handball by a Mathematical Model: Equation Proposed from Anthropometry, Maturity Offset, Fitness and Technical Field-Tests.

The present study aimed to identify parameters that best discriminate between high-level and scholar-level players for the Brazilian 13-14-year-old girl's handball and propose a mathematical model to identify sports talent for handball. The sample was made up of all available handball players comprising these two groups: 100 girls who participated in the high-level handball championship in Brazil and 53 girls (age 13-14 years) as finalists of the school-level games in one region of Brazil. We assess the anthropometric profile, maturity offset, physical fitness, and technical skills for handball.

Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities.

Molecular docking is a widely used technique in drug discovery to predict the binding mode of a given ligand to its target. However, the identification of the near-native binding pose in docking experiments still represents a challenging task as the scoring functions currently employed by docking programs are parametrized to predict the binding affinity, and, therefore, they often fail to correctly identify the ligand native binding conformation. Selecting the correct binding mode is crucial to obtaining meaningful results and to conveniently optimizing new hit compounds.

"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.

The conversion of chemical structures into computer-readable descriptors, able to capture key structural aspects, is of pivotal importance in the field of cheminformatics and computer-aided drug design. Molecular fingerprints represent a widely employed class of descriptors; however, their generation process is time-consuming for large databases and is susceptible to bias. Therefore, descriptors able to accurately detect predefined structural fragments and devoid of lengthy generation procedures would be highly desirable.

Unscheduled Emergency Department Revisits Within 48 Hours of Discharge.

This study aimed to analyze early revisits (within 48 hours of discharge) in an Emergency Department. Among the 178,295 visits, 11,686 were revisits, resulting in a rate of 6.55% (95%CI 6.

Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative.

Phenotypic screenings are usually combined with deconvolution techniques to characterize the mechanism of action for the retrieved hits. These studies can be supported by various computational analyses, although docking simulations are rarely employed. The present study aims to assess if multiple docking calculations can prove successful in target prediction.

Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.

The ability to determine and predict metabolically labile atom positions in a molecule (also called "sites of metabolism" or "SoMs") is of high interest to the design and optimization of bioactive compounds, such as drugs, agrochemicals, and cosmetics. In recent years, several in silico models for SoM prediction have become available, many of which include a machine-learning component. The bottleneck in advancing these approaches is the coverage of distinct atom environments and rare and complex biotransformation events with high-quality experimental data.

[Clinical characteristics and care times in a chest pain unit of the emergency department of an argentine center].

Objectives: . To report the frequency of precordial pain, describe clinical characteristics, and care times.

Methods: .

MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database.

The prediction of drug metabolism is attracting great interest for the possibility of discarding molecules with unfavorable ADME/Tox profile at the early stage of the drug discovery process. In this context, artificial intelligence methods can generate highly performing predictive models if they are trained by accurate metabolic data. MetaQSAR-based datasets were collected to predict the sites of metabolism for most metabolic reactions.

[Not Available].

Introducción. La plantilla de órdenes múltiples es una herramienta informática que podría producir consecuencias inadvertidas pese a sus innumerables beneficios. Nos propusimos explorar el efecto de su inactivación sobre las solicitudes de estudios complementarios y los costos asociados.

The VEGA web service: multipurpose online tools for molecular modelling and docking analyses.

The paper presents the VEGA Online web service, which includes a set of freely available tools deriving from the development of the VEGA suite of programs. In detail, the paper is focused on two tools: the VEGA Web Edition (WE) and the Score tool. The former is a versatile file format converter including relevant features for 2D/3D conversion, for surface mapping and for editing/preparing input files.

Ensemble of structure and ligand-based classification models for hERG liability profiling.

Drug-induced cardiotoxicity represents one of the most critical safety concerns in the early stages of drug development. The blockade of the human ether-à-go-go-related potassium channel (hERG) is the most frequent cause of cardiotoxicity, as it is associated to long QT syndrome which can lead to fatal arrhythmias. Therefore, assessing hERG liability of new drugs candidates is crucial to avoid undesired cardiotoxic effects.

[Effect of computerized physician order entry inactivation to order complementary studies in an emergency department].

Introduction: The computerized provider order entry (CPOE) is a computing tool that could lead to unintended consequences despite its myriad benefits. We aimed to explore the effect of its inactivation on requests for complementary studies and the associated costs.

Methods: Cross sectional study at the Emergency Department of Hospital Italiano de Buenos Aires, which included a consecutive sample of pre-intervention (January-February 2020) and post-intervention (2021) consultations.

Sprint and upper limbs power field tests for the screening of low bone mineral density in children.

The possibility of carrying out screening, with acceptable accuracy, of a child's bone mass status based on a physical fitness test can advance the concept of health-related physical fitness. In addition, the relevance of the applicability of this type of screening in educational environments is mainly due to the difficulty of direct assessments of bone health indicators. This study aimed to propose cut-off points for physical fitness tests based on children's bone health indicators.

[Participatory Action Research on perceptions, concerns and needs of health professionals in an emergency department from Argentina].

Introduction: To explore perceptions, concerns and needs of healthcare professionals in an emergency department (ED) from Argentina.

Methods: Participatory action research, coordinated and carried out by ED healthcare professionals, which included physicians, nurses and administrative staff who actively engaged in both data collection and analysis. Mixed methodologies were used: documentary analysis of complaints and written claims by patients, 10 individual interviews, and two reflective focus groups of 10 healthcare professionals (who differed in occupation, seniority and experience, including residents in training).

Computational Insights into the Sequence-Activity Relationships of the NGF(1-14) Peptide by Molecular Dynamics Simulations.

The Nerve Growth Factor (NGF) belongs to the neurothrophins protein family involved in the survival of neurons in the nervous system. The interaction of NGF with its high-affinity receptor TrkA mediates different cellular pathways related to Alzheimer's disease, pain, ocular dysfunction, and cancer. Therefore, targeting NGF-TrkA interaction represents a valuable strategy for the development of new therapeutic agents.

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel.

(1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of their binding sites. Among the generated frames, the best structures can be selected based on available experimental data.

Impact of COVID-19 Pandemic on Telehealth and In-Person Visits: Implications from an Emergency Department in Argentina.

Since Argentina's government declared a national emergency to combat the COVID-19 pandemic with a lockdown status, it has produced consequences on the healthcare system. We aimed to quantify the effect on the Emergency Department (ED) visits at Hospital Italiano de Buenos Aires. Our electronic health data showed that ED in-person visits declined 46% during the COVID-19 pandemic, from an overall of 176,370 visits during 2019 to 95,421 visits during 2020.

Evaluation of Telehealth Service for COVID-19 Outpatients: A Dashboard to Measure Healthcare Quality and Safety.

Due to the COVID-19 pandemic, changes and improvements regarding the organization have been made to adapt quickly at the Emergency Department (ED) of the Hospital Italiano de Buenos Aires, Argentina. This article describes the design, implementation, and use of an electronic dashboard which provided monitoring of patients discharged home, during follow-up with telehealth. It was useful to access essential information to organize and coordinate professional work and patients' surveillance, providing highly relevant data in real-time as proxy variables for quality and safety during home isolation.