EMBER—Embedding Multiple Molecular Fingerprints for Virtual Screening

2022

In recent years, the debate in the field of applications of Deep Learning to Virtual Screening has focused on the use of neural embeddings with respect to classical descriptors in order to encode both structural and physical properties of ligands and/or targets. The attention on embeddings with the increasing use of Graph Neural Networks aimed at overcoming molecular fingerprints that are short range embeddings for atomic neighborhoods. Here, we present EMBER, a novel molecular embedding made by seven molecular fingerprints arranged as different “spectra” to describe the same molecule, and we prove its effectiveness by using deep convolutional architecture that assesses ligands&…

Variable exponent p(x)-Kirchhoff type problem with convection

2022

Abstract We study a nonlinear p ( x ) -Kirchhoff type problem with Dirichlet boundary condition, in the case of a reaction term depending also on the gradient (convection). Using a topological approach based on the Galerkin method, we discuss the existence of two notions of solutions: strong generalized solution and weak solution. Strengthening the bound on the Kirchhoff type term (positivity condition), we establish existence of weak solution, this time using the theory of operators of monotone type.

Correction to: FASTA/Q data compressors for MapReduce-Hadoop genomics: space and time savings made easy

2022

Following publication of the original article [1], the authors identified that the affiliations of Giuseppe Cattaneo and Raffaele Giancarlo were interchanged. The correct affiliations are given below. The correct affiliation of Giuseppe Cattaneo is: 2Dipartimento di Informatica, Università di Salerno, Fisciano, Italy. The correct affiliation of Raffaele Giancarlo is: 3Dipartimento di Matematica ed Informatica, Università di Palermo, Palermo, Italy. The original article [1] has been corrected.

Liraglutide Improved Cardiometabolic Parameters More in Obese than in Non-obese Patients with Type 2 Diabetes: A Real-World 18-Month Prospective Stud…

2022

Introduction The glucagon-like peptide-1 agonist (GLP1-RA) liraglutide is currently approved for the treatment of both obesity and type 2 diabetes (T2DM). We investigated whether the effect of this agent on cardiometabolic parameters in subjects with T2DM varied in relation to the concomitant presence of obesity. Methods One hundred thirty-five subjects (78 men and 57 women; age: 62 +/- 10 years) naive to incretin-based therapies were treated with low-dose liraglutide (1.2 mg/day) as an add-on to metformin for 18 months. Patients were divided into two subgroups based on their body-mass index (BMI): (a) obese (BMI >= 30) and (b) non-obese (BMI < 30). Clinical and laboratory analyses we…

The endangered freshwater pearl mussel Margaritifera margaritifera shows adaptation to a local salmonid host in Finland

2022

1. The freshwater pearl mussel Margaritifera margaritifera (FPM) is an endangered unionid which has a glochidium larva that attaches to the gills of Atlantic salmon Salmo salar or brown trout S. trutta, although some FPM populations have been shown to exclusively attach to only one of these species. The origin of host fish populations may be crucial for conservation actions for this mussel species, but the relative suitability of local (sympatric) and non- local (allopatric) salmonid populations as the hosts for FPM has been studied only rarely. We hypothesised that FPM glochidia would show adaptation to local salmonid strains and, there-fore, that they would be more successful (abundant, l…

The collaborative outcomes study on health and functioning during infection times in adults (COH-FIT-Adults): Design and methods of an international …

2022

BACKGROUND: . High-quality comprehensive data on short-/long-term physical/mental health effects of the COVID-19 pandemic are needed. METHODS: . The Collaborative Outcomes study on Health and Functioning during Infection Times (COH-FIT) is an international, multi-language (n=30) project involving >230 investigators from 49 countries/territories/regions, endorsed by national/international professional associations. COH-FIT is a multi-wave, on-line anonymous, cross-sectional survey [wave 1: 04/2020 until the end of the pandemic, 12 months waves 2/3 starting 6/24 months threreafter] for adults, adolescents (14-17), and children (6-13), utilizing non-probability/snowball and representative samp…

Straightforward One-Pot Synthesis of New 4-Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-one Derivatives: X-ray Single Crystal Structure and Hirshfeld Ana…

2022

A straightforward one-pot route for the synthesis of a new 4-phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-one is reported form the direct hydrazinolysis of triketo ester and hydrazine hydrate in ethanol. 4-Phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-one was subjected to aza-Michael addition and N-alkylation on reaction with a set of alkylating agents in the presence of K2CO3. Hydrazinolysis of 4-phenyl-1,2,5,6-tetraazafluoranthen-3(2H)-one ester to hydrazide and conversion of hydrazide to thiosemicarbazide were successful. X-Ray single crystals analysis and 1H, 13C NMR were used for unambiguous structure confirmation. The O…H, N…H, C…N and C…C in 2, and the N…H, …

Monocyte distribution width (MDW) as a screening tool for early detecting sepsis: a systematic review and meta-analysis

2022

Abstract Objectives Monocyte distribution has recently emerged as a promising biomarker of sepsis, especially in acute setting, such as Emergency Department and Intensive Care Unit. This study aimed to evaluate the accuracy of monocyte distribution width (MDW) for early detecting patients with sepsis by performing a systemic review and meta-analysis of published studies. Methods Relevant publications were identified by a systematic literature search on PubMed and Google Scholar from inception to September 07, 2021. Studies were divided into two groups based on the sepsis criteria applied, namely sepsis-2 or sepsis-3. Results Ten studies including 9,475 individuals, of whom 1,370 with sepsis…

PROSPECTIVE PRE-SCHOOL TEACHERS’ VIEWS ON STEM LEARNING IN GRADE 9: THE PRINCIPLE OF CONTINUITY IN EDUCATION

2022

The life quality of society and the stability of national economy is largely connected with science, technology, engineering, and mathematics (STEM). The complex character of STEM education demands informed teaching/learning strategies in order to make the 21st century youth interested in learning. The aim of the research was to find out the views of prospective pre-school teachers on Grade 9 students’ STEM learning, thus addressing the topical principle of continuity in education. A survey of 261 prospective pre-school teachers of the University of Latvia was performed. The obtained results show that in general the prospective pre-school teachers have some notion about the level of teachin…

Potentialities of High-Resolution 3-D CZT Drift Strip Detectors for Prompt Gamma-Ray Measurements in BNCT

2022

Recently, new high-resolution cadmium–zinc–telluride (CZT) drift strip detectors for room temperature gamma-ray spectroscopic imaging were developed by our group. The CZT detectors equipped with orthogonal anode/cathode collecting strips, drift strips and dedicated pulse processing allow a detection area of 6 × 20 mm2 and excellent room temperature spectroscopic performance (0.82% FWHM at 661.7 keV). In this work, we investigated the potentialities of these detectors for prompt gamma-ray spectroscopy (PGS) in boron neutron capture therapy (BNCT). The detectors, exploiting the measurement of the 478 keV prompt gamma rays emitted by 94% 7Li nuclides from the 10B(n, α)7…

HEREDITARIANISM, EUGENICS, AND AMERICAN SOCIAL SCIENCE IN THE INTERWAR YEARS: MEET THE CARVERIANS

2022

Like other Progressive Era reformers, Thomas Nixon Carver promoted a form of biology-infused social science that included both eugenics and a strong version of hereditarianism. Carver was also a charismatic teacher who trained several generations of economists and sociologists at Harvard. In this paper we will focus on the contribution of three of them: James A. Field, Norman E. Himes, and Carl S. Joslyn. These authors differ in terms of style, method, and emphasis—with Field and Himes more interested in population and birth control issues, and Joslyn in the dynamics of social stratification. As it will be shown below, however, all of them reveal an explicit commitment to hereditarianism an…

Ethnobotany, Phytochemistry, Biological, and Nutritional Properties of Genus Crepis—A Review

2022

The genus Crepis L., included within the Asteraceae family, has a very wide distribution, expanding throughout the northern hemisphere, including Europe, northern Africa, and temperate Asia. This genus has a fundamental value from biodynamic and ecological perspectives, with the different species often being chosen for soil conservation, for environmental sustainability, and for their attraction towards pollinating species. Furthermore, various species of Crepis have been used in the popular medicine of several countries as medicinal herbs and food since ancient times. In most cases, the species is consumed either in the form of a decoction, or as a salad, and is used for its cardiovascular…

“The Best Laid Plans” : Do Individual Differences in Planfulness Moderate Effects of Implementation Intention Interventions?

2022

While there is good evidence supporting the positive effect of planning strategies like implementation intentions on the relationship between intention and behavior, there is less evidence on the moderating role of individual differences in planning capacity on this effect. This study aimed to examine the role of individual differences in planfulness on the effect of planning strategies on the intention–behavior gap. Specifically, this study investigated the influence of planfulness on the effectiveness of implementation intentions on goal-directed behavior using an experimental design. Undergraduate university students (N = 142) with high and low levels of planfulness based on a priori sco…

Microbiome and Probiotics in Acne Vulgaris—A Narrative Review

2022

Acne vulgaris is a chronic disease characterised by the appearance of eruptions such as whiteheads, blackheads, pustules, papules, and cysts. Among factors that cause acne vulgaris are the abnormal keratinisation of the sebaceous canal, bacterial colonisation (Cutibacterium acnes), increased sebum production, genotypic factors, and hormonal disorders. Treatment is often long and tedious, and can lead to a reduction in quality of life and social isolation. The intestinal microbiota is greatly important in the formation of acne lesions. It is also responsible for the proper immunity of the organism. Acne is a disease that can be related to the condition of the digestive tract and its microbio…

Multicriteria decision making taxonomy of code recommendation system challenges: a fuzzy-AHP analysis

2022

AbstractThe recommendation systems plays an important role in today’s life as it assist in reliable selection of common utilities. The code recommendation system is being used by the code databases (GitHub, source frog etc.) aiming to recommend the more appropriate code to the users. There are several factors that could negatively impact the performance of code recommendation systems (CRS). This study aims to empirically explore the challenges that could have critical impact on the performance of the CRS. Using systematic literature review and questionnaire survey approaches, 19 challenges were identified. Secondly, the investigated challenges were further prioritized using fuzzy-AHP analys…

Chemical analysis of the Asian Tropopause Aerosol Layer (ATAL) with emphasis on secondary aerosol particles using aircraft based in situ aerosol mass…

2022

Abstract. Aircraft borne in-situ measurements of the chemical aerosol composition were conducted in the Asian Tropopause Aerosol layer (ATAL) over the Indian subcontinent in summer 2017 covering particle sizes below 3 µm. We have implemented a recently developed aerosol mass spectrometer, which adopts the laser desorption technique as well as the thermal desorption method for quantitative bulk information (i.e. a modified Aerodyne AMS), aboard the high altitude research aircraft M-55 Geophysica. The instrument was deployed in July and August 2017 during the StratoClim EU campaign (Stratospheric and upper tropospheric processes for better climate predictions) over Nepal, India, Bangladesh, a…

Otherwise than quantum

2022

AbstractThe paper focuses on two problems with Alexander Wendt's unification of physical and social ontology on the basis of quantum theory. Firstly, by endowing social phenomena with an ontological foundation in physical reality defined in quantum terms Wendt risks reducing a plurality of worlds as ‘fields of sense’, ordered by their immanent rules, to the physical world ordered by the laws of quantum theory. Secondly, by defining his quantum social science as an ontology Wendt risks excluding from consideration all that which violates ontological laws, yet may still be said to exist or take place: event, potentiality, and alterity. Although the advantages of a scientific ontology are indi…

Do 2-coordinate iodine(I) and silver(I) complexes form Nucleophilic Iodonium Interactions (NIIs) in solution?

2022

The interaction of a [bis(pyridine)iodine(I)]+ cation with a [bis(pyridine)silver(I)]+ cation, in which an iodonium ion acts as nucleophile by transferring electron density to the silver(I) cation, is reinvestigated herein. No measurable interaction is observed between the cationic species in solution by NMR; DFT reveals that if there is an attractive interaction between this complexes in solution, it is dominantly the π-π interaction of pyridines peerReviewed

Assessing the Environmental Performances of Urban Roundabouts Using the VSP Methodology and AIMSUN

2022

In line with globally shared environmental sustainability goals, the shift towards citizen-friendly mobility is changing the way people move through cities and road user behaviour. Building a sustainable road transport requires design knowledge to develop increasingly green road infrastructures and monitoring the environmental impacts from mobile crowdsourced data. In this view, the paper presents an empirically based methodology that integrates the vehicle-specific power (VSP) model and microscopic traffic simulation (AIMSUN) to estimate second-by-second vehicle emissions at urban roundabouts. The distributions of time spent in each VSP mode from instantaneous vehicle trajectory data gathe…

Effects of B-Cell Lymphoma on the Immune System and Immune Recovery after Treatment: The Paradigm of Targeted Therapy

2022

B-cell lymphoma and lymphoproliferative diseases represent a heterogeneous and complex group of neoplasms that are accompanied by a broad range of immune regulatory disorder phenotypes. Clinical features of autoimmunity, hyperinflammation, immunodeficiency and infection can variously dominate, depending on the immune pathway most involved. Immunological imbalance can play a role in lymphomagenesis, also supporting the progression of the disease, while on the other hand, lymphoma acts on the immune system to weaken immunosurveillance and facilitate immunoevasion. Therefore, the modulation of immunity can have a profound effect on disease progression or resolution, which makes the immune syst…

In situ observations of CH2Cl2 and CHCl3 show efficient transport pathways for very short-lived species into the lower stratosphere via the Asian and…

2022

Efficient transport pathways for ozone-depleting very short-lived substances (VSLSs) from their source regions into the stratosphere are a matter of current scientific debate; however they have yet to be fully identified on an observational basis. Understanding the increasing impact of chlorine-containing VSLSs (Cl-VSLSs) on stratospheric ozone depletion is important in order to validate and improve model simulations and future predictions. We report on a transport study using airborne in situ measurements of the Cl-VSLSs dichloromethane (CH2Cl2) and trichloromethane (chloroform, CHCl3) to derive a detailed description of two transport pathways from (sub)tropical source regions into the ext…

Reliability of Frail and Barthel Tests for Detecting Frailty in Palliative Oncological Patients in a Home Hospitalization Unit: A Comparative Study.

2022

Cancer is a condition that can increase the risk of frailty. In addition, palliative oncological patients in home hospitalization can find their activities of daily living affected. The main objective was to measure the degree of frailty in the oncological population in home hospitalization comparing Barthel and Frail-VIG Indexes. This is a descriptive cross-sectional study. A sample of oncological patients in home hospitalization (n = 50) that included 27 men and 23 women were recruited, and disability due to frailty was measured using the VIG frailty index and the Barthel scale for Activities of Daily Living (ADLs). Spearman’s correlation coefficients were categorized as weak (rs &l…

Handheld and cost-effective Fourier lightfield microscope

2022

In this work, the design, building, and testing of the most portable, easy-to-build, robust, handheld, and cost-effective Fourier Lightfield Microscope (FLMic) to date is reported. The FLMic is built by means of a surveillance camera lens and additional off-the-shelf optical elements, resulting in a cost-effective FLMic exhibiting all the regular sought features in lightfield microscopy, such as refocusing and gathering 3D information of samples by means of a single-shot approach. The proposed FLMic features reduced dimensions and light weight, which, combined with its low cost, turn the presented FLMic into a strong candidate for in-field application where 3D imaging capabilities are pursu…

Chemical analysis of the Asian Tropopause Aerosol Layer (ATAL) with emphasis on secondary aerosol particles using aircraft based in situ aerosol mass…

2022

Aircraft borne in-situ measurements of the chemical aerosol composition were conducted in the Asian Tropopause Aerosol layer (ATAL) over the Indian subcontinent in summer 2017 covering particle sizes below 3 µm. We have implemented a recently developed aerosol mass spectrometer, which adopts the laser desorption technique as well as the thermal desorption method for quantitative bulk information (i.e. a modified Aerodyne AMS), aboard the high altitude research aircraft M-55 Geophysica. The instrument was deployed in July and August 2017 during the StratoClim EU campaign (Stratospheric and upper tropospheric processes for better climate predictions) over Nepal, India, Bangladesh, and t…

Data from: Functional structure of European forest beetle communities is enhanced by rare species

2022

From article abstract: https://doi.org/10.1016/j.biocon.2022.109491 ABSTRACT Biodiverse communities have been shown to sustain high levels of multifunctionality and thus a loss of species likely negatively impacts ecosystem functions. For most taxa, however, the roles of individual species are poorly known. Rare species, often the most likely to go extinct, may have unique traits leading to unique functional roles. Alternatively, rare species may be functionally redundant, such that their loss would not disrupt ecosystem functions. We quantified the functional role of rare species by using capture records of wood-living (saproxylic) beetle species, combined with recent databases of their mo…

La enésima reforma de la Disposición Adicional Décima del Estatuto de los Trabajadores

2022

La disposición adicional décima del ET ha sufrido cambios constantes en sucesivas reformas. La última versión del precepto pretende prohibir las jubilaciones forzosas previstas en los convenios colectivos por debajo de los 68 años y establece como única justificación de política de empleo la nueva contratación de un trabajador con un contrato indeterminado y a jornada completa. Además, se introduce una medida de acción positiva para fomentar la contratación de nuevas trabajadoras que cubran los puestos de trabajo de los jubilados forzosamente en sectores de baja ocupación femenina, posibilitando la rebaja de la edad de jubilación en las cláusulas convencionales de jubilación forzosa hasta l…

MATLAB Analysis of SP Test Results—An Unusual Parasympathetic Nervous System Activity in Low Back Leg Pain: A Case Report

2022

The Skorupska Protocol (SP) test is a new validated tool used to confirm nociplastic pain related to muscles based on a pathological autonomic nervous system (ANS) activity due to muscle nociceptive noxious stimulation analyzed automatically. Two types of amplified vasomotor response are defined as possible: vasodilatation and vasoconstriction. Until now, amplified vasodilatation among low back leg pain and/or sciatica subjects in response to the SP test was confirmed. This case report presents an unusual vasomotor response to the SP test within the pain zone of a sciatica-like case. Conducted twice, the SP test confirmed amplified vasoconstriction within the daily complaint due to noxiousl…

Low Tissue Creatine: A Therapeutic Target in Clinical Nutrition

2022

Low tissue creatine characterizes many conditions, including neurodegenerative, cardiopulmonary, and metabolic diseases, with a magnitude of creatine shortfall often corresponds well to a disorder’s severity. A non-invasive monitoring of tissue metabolism with magnetic resonance spectroscopy (MRS) might be a feasible tool to evaluate suboptimal levels of creatine for both predictive, diagnostic, and therapeutic purposes. This mini review paper summarizes disorders with deficient creatine levels and provides arguments for assessing and employing tissue creatine as a relevant target in clinical nutrition.

Silk-based matrices and c-Kit positive cardiac progenitor cells for a cellularized silk fibroin scaffold: study of an in vivo model.

2022

The production of a cellularized silk fibroin scaffold is very difficult because it is actually impossible to differentiate cells into a well-organized cardiac tissue. Without vascularization, not only do cell masses fail to grow, but they may also exhibit an area of necrosis, indicating a lack of oxygen and nutrients. In the present study, we used the so-called tyrosine protein kinase kit (c-kit)-positive cardiac progenitor cells (CPCs) to generate cardiac cellularized silk fibroin scaffolds, multipotent cells isolated from the adult heart to date that can show some degree of differentiation toward the cardiac phenotype. To test their ability to differentiate into the cardiac phenotype in …

Oral health aspects in sporadic and familial primary hyperparathyroidism

2022

Primary hyperparathyroidism (pHPT) is the third most common endocrinopathy, affecting 1-3% of postmenopausal women, with a total incidence of 21.6 cases per 100,000 people in the adult population. This study aimed to analyze the oral health and related aspects of individuals with pHPT.A cross-sectional observational study was carried out on 51 patients diagnosed with pHPT associated with multiple endocrine neoplasia type 1 (MEN-1) (G1) or sporadic pHPT (G2). The oral aspects investigated were periodontal parameters, salivary flow, presence of dental caries, number of restored or missing teeth, and presence of tori. The biochemical parameters were collected in periods close to the dental eva…

Les nouvelles convivialités pour mieux appréhender et découvrir le vin

2022

International audience; La convivialité doit être considérée dans toute son extension figurative : la table, les relation sociales, les outils numériques. Le vin en représente la figure syncrétique, voire totémique. Son imaginaire a connu différents âges (Brouard, 2021) : la folklorisation, la démocratisation, la parkerisation, la fanclubisation c'est-à-dire la création de communautés de goût. De nouvelles convivialités digitales se forment, donnant à comprendre ces différents âges du vin comme un feuilleté ouvert à une pluralité des manières d'être, de faire, sans diviser expertise et amateurisme, approche ludique ou hédoniste.

Le développement des villes moyennes de l’Ouest atlantique entre 1963 et 1982

2022

International audience

Modular Point-of-Care Breath Analyzer and Shape Taxonomy-Based Machine Learning for Gastric Cancer Detection

2022

Background: Gastric cancer is one of the deadliest malignant diseases, and the non-invasive screening and diagnostics options for it are limited. In this article, we present a multi-modular device for breath analysis coupled with a machine learning approach for the detection of cancer-specific breath from the shapes of sensor response curves (taxonomies of clusters). Methods: We analyzed the breaths of 54 gastric cancer patients and 85 control group participants. The analysis was carried out using a breath analyzer with gold nanoparticle and metal oxide sensors. The response of the sensors was analyzed on the basis of the curve shapes and other features commonly used for comparison. These f…

The Construction of an Image: Philip the Good in Black (1419-1467)

2022

Climate and agriculture: empirical evidence for countries and agroecological zones of the Sahel

2022

International audience; ow heterogenous is the impact of climate change across space and the type of agricultural production? In this paper, we investigate the relationship between climate change and variability, measured by temperature and rainfall, and agricultural production at the country and agroecological zone levels of the Sahel. We consider a crop production index and five cereals (maize, millet, sorghum, wheat and rice). Based on an original climate database and an agricultural production function estimated for the period 1961–2016, we show that average rainfall and temperature during the growing season indeed have highly heterogeneous effects on agricultural production, depending …

A competitive reactivity study on the oxidative cyclization of thiosemicarbazones into 1,3,4-thiadiazoles

2022

Abstract In order to obtain useful insights on the mechanism of formation of 2(3H)-imino-1,3,4-thiadiazoles by oxidative cyclization of aldehyde thiosemicarbazones with Cu(II) or Fe(III) salts, a competitive reactivity study was performed on a suitable set of diversely substituted substrates, by means of HPLC techniques. This approach enabled to exploit Hammett’s equation without performing otherwise difficult-to-run kinetic experiments. The results presented herein support the hypothesis that the formation of the thiadiazole ring is induced by the attack of the oxidizing Lewis acid metal cation onto the imine-like nitrogen atom of the thiosemicarbazone substrate. Beyond mechanistic interpr…