MutualDTA: An Interpretable Drug-Target Affinity Prediction Model Leveraging Pretrained Models and Mutual Attention.

Efficient and accurate drug-target affinity (DTA) prediction can significantly accelerate the drug development process. Recently, deep learning models have been widely applied to DTA prediction and have achieved notable success. However, existing methods often encounter several common issues: first, the data representations lack sufficient information; second, the extracted features are not comprehensive; and third, most methods lack interpretability when modeling drug-target binding.

Exploring Cd tolerance and detoxification strategies of ssp. under high cadmium exposure.

ssp. is well known as a Cd hyperaccumulator. Yet, understanding how this plant survives in a high Cd environment without appearing toxicity signs is far from complete.

Examining Valued Social Participation of Disabled Older adults Through the Frameworks of Critical Gerontology and Critical Disability Studies.

Background And Objectives: The importance of social participation for older adults has been well articulated. Missing from this discourse is a critical consideration of how social participation is shaped by political, economic, and social contexts that marginalize aging and disabled bodies. We bridge this gap by applying critical gerontology and critical disability frameworks to our analysis of how access to health and social services and individual and environmental factors, are associated with engagement in valued social activities among disabled older adults.

Quantifying Bone Collagen Fingerprint Variation Between Species.

Collagen is the most ubiquitous protein in the animal kingdom and one of the most abundant proteins on Earth. Despite having a relatively repetitive amino acid sequence motif that enables its triple helical structure, in type 1 collagen, that dominates skin and bone, there is enough variation for its increasing use for the biomolecular species identification of animal tissues processed or degraded beyond the amenability of DNA-based analyses. In recent years, this has been most commonly achieved through the technique of collagen peptide mass fingerprinting (PMF) known as ZooMS (Zooarchaeology by Mass Spectrometry), applied to the analysis of tens of thousands of samples across over one hundred studies in the past decade alone.

Relationship Between Ocular Motility and Motor Skills.

The primary aim of this descriptive cross-sectional study was to examine the relationship between ocular motility and motor skills in school-age children. Participants included 142 schoolchildren (mean age: 7.08 ± 0.

A suitable solvent for adsorption of poorly water-soluble substances onto silica gel in a ready biodegradability test.

When a test substance is poorly water-soluble, it can be adsorbed onto silica gel to facilitate dispersibility in a ready biodegradability test. To uniformly adsorb the test substance onto silica gel, the substance is dissolved in a solvent and then mixed with the silica gel. It is desirable for the solvent to completely evaporate afterward.

Comparative evaluation of trimethylated α-, β-, and γ-cyclodextrins as optimal dispersants for ready biodegradability testing of poorly water-soluble substances.

We investigated whether various modified cyclodextrins (CDs) and emulsifiers could be applied as dispersing agents in ready biodegradability tests of poorly water-soluble substances. Trimethylated α-, β-, and γ-CDs and partially methylated β-CD were not biodegraded in the test period but accelerated the biodegradation of octabenzone and anthraquinone. The process by which trimethylated α-, β-, and γ-CDs enhance the biodegradation of test substances has been partially uncovered.

Synthetic studies on biologically active natural products with potential as agrochemicals.

The chemical synthesis of biologically active natural products has diverse objectives and missions, including 1) determining the structures of the natural products, 2) providing synthetic samples for studying the activity and function, 3) providing a basis for applied research on these compounds, . I have studied various biologically active natural products and conducted synthetic studies on these compounds with various objectives. In this review, I present the results of my research, focusing on natural products with potential as agrochemicals.

Flometoquin, a novel insecticide, acts on mitochondrial complex III as a Q inhibitor.

Flometoquin (FLO) is a novel quinoline-type insecticide that elicits a quick knock-down effect against target pests; however, its mode of action (MoA) remains unknown. In this study, we investigated its MoA systematically, using varying biochemical techniques. Since FLO-treated insects exhibited symptoms similar to those induced by respiratory inhibitors, we examined the effect of FLO on respiratory enzyme complexes using mitochondria isolated from different insects (housefly, diamondback moth, and western flower thrips).

Is a more selective exit exam related to shadow education use? An analysis of two cohorts of final-year secondary school students in the Netherlands.

The prevalence of private supplementary tutoring (i.e. shadow education) is growing, particularly in nations with selective school exams.

Instance maps as an organising concept for complex experimental workflows as demonstrated for (nano)material safety research.

Nanosafety assessment, which seeks to evaluate the risks from exposure to nanoscale materials, spans materials synthesis and characterisation, exposure science, toxicology, and computational approaches, resulting in complex experimental workflows and diverse data types. Managing the data flows, with a focus on provenance (who generated the data and for what purpose) and quality (how was the data generated, using which protocol with which controls), as part of good research output management, is necessary to maximise the reuse potential and value of the data. Instance maps have been developed and evolved to visualise experimental nanosafety workflows and to bridge the gap between the theoretical principles of FAIR (Findable, Accessible, Interoperable and Re-usable) data and the everyday practice of experimental researchers.

Enhancing organic cathodes of aqueous zinc-ion batteries nitro group modification.

Organic compounds present promising options for sustainable zinc battery electrodes. Nevertheless, the electrochemical properties of current organic electrodes still lag behind those of their inorganic counterparts. In this study, nitro groups were incorporated into pyrene-4, 5, 9, 10-tetraone (PTO), resulting in an elevated discharge voltage due to their strong electron-withdrawing capabilities.

A Deep Learning Framework for Automated Classification and Archiving of Orthodontic Diagnostic Documents.

Background Orthodontic diagnostic workflows often rely on manual classification and archiving of large volumes of patient images, a process that is both time-consuming and prone to errors such as mislabeling and incomplete documentation. These challenges can compromise treatment accuracy and overall patient care. To address these issues, we propose an artificial intelligence (AI)-driven deep learning framework based on convolutional neural networks (CNNs) to automate the classification and archiving of orthodontic diagnostic images.

Seasonal Variations in Testicular Torsion: A Retrospective Study.

Background: Testicular torsion (TT) is a urological emergency requiring prompt intervention to prevent irreversible damage to the testicle.

Objective: This study aims to assess trends in men's TT referrals, diagnostic evaluation through Doppler sonography (DS) scan, symptoms before surgery, orchidectomy rates, and TT laterality in relation to age and seasons of the year.

Methods: This observational retrospective cohort study included all patients treated for TT at King Abdullah University Hospital between 2009 and 2021.

Development of a non-invasive heart rate measurement method for sea turtles with dense keratinous scutes through effective electrode placement.

Measuring the heart rate of sea turtles is important for understanding their physiological adaptations to the environment. Non-invasive methods to measure the electrocardiogram (ECG) of sea turtles have been developed by attaching electrodes to their carapace. However, this method has only been applicable to sea turtles with sparse keratin on their shell surfaces, such as loggerhead turtles, and it is difficult to detect heartbeats in sea turtles with dense keratinous scutes, including green sea turtles.

Standardised activities in wheelchair rugby, comparison between athletes with coordination impairment and athletes with other impairments.

Introduction: To determine if athletes with coordination impairment (CI) can continue playing wheelchair rugby (WR), while an evidence-based classification system, including impairment tests for CI is not yet available. This is a defensible practise if they show similar activity limitations as athletes with other eligible impairment types (OI) within the same sports class.

Methods: Standardised activities were measured in 58 elite WR athletes; 14 with CI and 44 with OI.

Introducing an integrated approach for fire safety assessment in healthcare facilities by interval valued neutrosophic-AHP and Fuzzy Inference System.

Fire safety in healthcare facilities is extremely important due to limited evacuation capacity of occupants. Therefore, poor fire safety precautions lead to more fatalities and financial losses. This study introduces an effective fire risk management approach for healthcare buildings utilizing an interval valued neutrosophic-fuzzy framework.

SPIRIT-DEFINE explanation and elaboration: recommendations for enhancing quality and impact of early phase dose-finding clinical trials protocols.

Unlabelled: Transparent and accurate reporting in early phase dose-finding (EPDF) clinical trials is crucial for informing subsequent larger trials. The SPIRIT statement, designed for trial protocol content, does not adequately cover the distinctive features of EPDF trials. Recent findings indicate that the protocol contents in past EPDF trials frequently lacked completeness and clarity.

CONSORT-DEFINE explanation and elaboration: recommendations for enhancing reporting quality and impact of early phase dose-finding clinical trials.

Unlabelled: Early phase dose-finding (EPDF) trials are key in the development of novel therapies, with their findings directly informing subsequent clinical development phases and providing valuable insights for reverse translation. Comprehensive and transparent reporting of these studies is critical for their accurate and critical interpretation, which may improve and expedite therapeutic development. However, quality of reporting of design characteristics and results from EPDF trials is often variable and incomplete.

Hydrocephalus, healing, and disrupted daily living: exploring maternal experiences at Queen Elizabeth Central Hospital in Blantyre, Malawi.

Background: Each year, nearly 400,000 new cases of paediatric hydrocephalus are estimated to occur worldwide, and almost half of these cases are expected to affect children in Africa. At Queen Elizabeth Central Hospital (QECH), an urban tertiary hospital in Blantyre, Malawi, located in south-east Africa, around 200 children received neurosurgical treatment for hydrocephalus in 2023. These children require lifelong follow-up and care, which places significant demands on their caregivers.

Long-term effects of esaxerenone in patients with type 2 diabetes, diabetic kidney disease, and hypertension (JDDM77).

Objectives: This clinical study assessed the three-year, long-term effects of esaxerenone, a non-steroidal aldosterone receptor blocker, on Japanese patients with type 2 diabetes, diabetic kidney disease, and hypertension who were receiving renin-angiotensin system inhibitors.

Materials And Methods: Data from a computerized diabetic care database were used to retrospectively compare esaxerenone users (Group A) with non-esaxerenone users (Group B). Propensity score weighting was applied to Group B.

Professionalizing Care Workers: Outcomes of a 'Motivational Interviewing' Training in Residential Youth Care.

Behavioral change in adolescents is often an important aim of residential youth care, but difficult to achieve. Care workers can increase the intrinsic motivation of adolescents to change their behavior by applying Motivational Interviewing (MI). The aim of this study is to investigate whether there is a difference in workers' performance vis-à-vis adolescents before and after an MI training course.

The design space of E(3)-equivariant atom-centred interatomic potentials.

Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time.

Plasmonic Nanoparticles for Photothermal Therapy: Benchmarking of Photothermal Properties and Modeling of Heating at Depth in Human Tissues.

Many different types of nanoparticles have been developed for photothermal therapy (PTT), but directly comparing their efficacy as heaters and determining how they will perform when localized at depth in tissue remains complex. To choose the optimal nanoparticle for a desired hyperthermic therapy, it is vital to understand how efficiently different nanoparticles extinguish laser light and convert that energy to heat. In this paper, we apply photothermal mass conversion efficiency (η ) as a metric to compare nanoparticles of different shapes, sizes, and conversion efficiencies.