Comparison of Surrogate Models in Tablet Dissolution Prediction: Addressing the Limitations of F₂ and Introducing Sum of Ranking Differences for Model Evaluation.

As process analytical technology (PAT) and real-time release testing (RTRT) are gaining momentum in the pharmaceutical industry, there is an increasing need for developing methods for the non-destructive and real-time characterization of the in vitro dissolution of pharmaceuticals. In recent years, several surrogate models relying on PAT measurements and advanced chemometric techniques have been published addressing this task. Nevertheless, methodologies for the fair comparison of the model performance and setting relevant acceptance criteria are still not well established.

Kinematic Analysis of Synchronized Skaters During the Off-Ice Execution of Spiral and Spin Tasks.

The primary objective of the present study was to examine differences and associations in joint angles and segmental swings during the off-ice execution of one static (spiral) and one dynamic (spin) sport-specific balance task and to determine whether motor control strategies differ when participants perform the tasks on their dominant and nondominant legs. Junior synchronized skaters (n = 15, age = 16.3 ± 1.

Study on the battery thermal management system for cylindrical lithium-ion battery with nano-doped phase change material and liquid cooling.

The rapid rise in global warming pushes the automobile industry towards adopting Electric vehicles globally. The battery is considered a core element of electric cars and must operate in extreme conditions. Therefore, a suitable heat recovery system must be implemented to make the battery reach its higher performance.

Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors.

In recent years, virtual screening of ultralarge (10) libraries of synthetically accessible compounds (uHTVS) became a popular approach in hit identification. With AI-assisted virtual screening workflows, such as Deep Docking, these protocols might be feasible even without supercomputers. Yet, these methodologies have their own conceptual limitations, including the fact that physics-based docking is replaced by a cheaper deep learning (DL) step for the vast majority of compounds.

Quantum emission from coupled spin pairs in hexagonal boron nitride.

Optically addressable defect qubits in wide band gap materials are favorable candidates for room-temperature quantum information processing. Two-dimensional (2D) hexagonal boron nitride (hBN) is an attractive solid-state platform with great potential for hosting bright quantum emitters and quantum memories, leveraging the advantages of 2D materials for scalable preparation of defect qubits. Although room-temperature bright defect qubits have been recently reported in hBN, their microscopic origin, the nature of the optical transition, and the optically detected magnetic resonance (ODMR) have remained elusive.

The Scissors Effect of the Macromolecular Crosslinker on the Glass Transition of Polystyrene in Its Conetworks with Poly(dimethylsiloxane).

The glass transition temperature () is undoubtedly one of the most important characteristics of polymers, and investigating its dependence on their structure and composition is crucial from both fundamental and application points of view. This study deals with the unexpected relationship between and the average molecular weight between crosslinking points () in nanophase-separated polystyrene--poly(dimethylsiloxane) (PSt--PDMS) and polystyrene--poly(dimethylsiloxane)/divinylbenzene (PSt--PDMS/DVB) polymer conetworks. In order to reveal the correlation between the and , a library of PSt--PDMS and PSt--PDMS/DVB conetworks was synthesized, and their compositions and s were determined.

Improvement in Transient Agarose Spot (TAS) Cell Migration Assay: Microplate-Based Detection and Evaluation.

Collective cell migration is crucial in various biological processes, including tumor progression and metastasis. The widely used scratch assay (wound healing assay) has limitations in throughput, reproducibility, and data analysis. To overcome these challenges, we previously developed the Transient Agarose Spot (TAS) assay, which enhanced assay precision and reproducibility.

Not just old wine in new bottles: Polygenic liability for ADHD is associated with electrophysiological affective-motivational processing beyond anxiety, depression, and ODD.

In attention-deficit/hyperactivity disorder (ADHD), emotional features account for heterogeneity and exacerbate severity of behavioral and functional impairments, beyond cognitive and comorbidity features. Yet, debate remains about the extent to which, in ADHD, such emotional features are a "core feature", i.e.

Explainable artificial neural network as a soft sensor to predict the moisture content in a continuous granulation line.

The application of artificial neural networks (ANNs) has the potential to fundamentally change the pharmaceutical industry, making manufacturing more agile, robust, efficient and reliable. Although ANNs' application as data-driven soft sensors has a particular potential, the black-box nature of most models creates mistrust and prevents their widespread application. Therefore, this study focuses on the development of an explainable ANN used as a soft sensor to monitor an integrated, continuous manufacturing process based on twin-screw granulation.

Recovering the polyhedral geometry of fragments.

Not only is the geometry of rock fragments often well approximated by convex polyhedra having few faces and vertices, but these numbers carry vital geophysical information on the fragmentation process. Despite their significance, the identification of the number of faces and vertices of the ideal polyhedron has so far been carried out only through visual inspection. Here, we present an algorithm capable of performing this task in a reliable manner.

Allosteric Covalent Inhibitors of the STAT3 Transcription Factor from Virtual Screening.

The STAT family of transcription factors are important signaling hubs, with several of them, particularly STAT3, being emerging oncotargets already investigated in clinical trials. The modular structure of STAT3 nominates several of its protein domains as possible drug targets, but their exploitation with potential small-molecule inhibitors has been unevenly distributed so far, with past efforts highly favoring the conserved SH2 domain. Here, we have targeted a sparsely studied binding site at the junction of the coiled-coil and DNA-binding domains and discovered several new lead-like covalent inhibitors by virtual screening.

Reassessing the Possibility of π-σ-π Full Electron Delocalization Through 3D Aromatic Carboranes.

Over the past few decades, considerable attention has been devoted to explore the electronic interactions of various substituents with 3D aromatic carboranes. In the case of substituents possessing available p-orbitals, conjugation between the π-system and the σ-framework of the carborane is possible via negative hyperconjugation, where electron density from a filled π-orbital overlaps with an adjacent σ* orbital. However, this is inherently a local effect, which was further bolstered by the fact that aromatic conjugation between planar (2D) π-systems and the 3D aromatic carborane cage does not exist.

Adjoint sensitivity method for parameter estimation: applications to inverted pendulum and human standing balance.

The inverted pendulum, a classical mechanical system, often serves as a platform for studying stability and control algorithms. Modelling human standing balance as an inverted pendulum controlled by the time-delayed proportional-derivative (PD) feedback controller can be used effectively to study the related biomechanical mechanisms. In this study, to investigate the human balance control strategy, an adjoint sensitivity analysis method and a corresponding optimizer are implemented to directly determine system parameters, control gains and the time delay in the human balancing model.

Unveiling the Role of Low-Coordinated Sites in CO Electroreduction Using Hierarchical Simulation Models.

Enhancing efficiency and product selectivity presents a significant challenge in carbon dioxide electroreduction (CORR). Recent studies have demonstrated that the solvent in the electrolyte plays a crucial role; however, its specific functions are being investigated intensively. The study utilizes hierarchically assembled models, enabling to decoupling of the various effects of the solvent.

Correction: Evolution of shear zones in granular packings under pressure.

Correction for 'Evolution of shear zones in granular packings under pressure' by Mahnoush Madani , , 2021, , 1814-1820, https://doi.org/10.1039/D0SM01768J.

Pharmacological profiling of major depressive disorder-related multimorbidity clusters.

We previously identified seven distinct multimorbidity clusters associated with major depressive disorder through a comprehensive analysis of 1.2 million individuals of multiple cohorts. These clusters, characterized by unique clinical, genetic, and psychiatric and somatic illness risk profiles, implicate divergent treatment pathways and disease management strategies.

Tumour necrosis factor-alpha inhibitors decrease mortality in COVID-19: a systematic review and meta-analysis.

Background: Despite widespread vaccination efforts, effective treatment strategies remain critical for severe SARS-CoV-2 infection. Tumour necrosis factor-alpha (TNF-α) plays a central role in the cytokine storm characteristic of severe COVID-19. This systematic review and meta-analysis evaluates the effectiveness, efficacy, and safety of TNF-α inhibitors in the management of COVID-19.

Homophilic organization of egocentric communities in ICT services.

Members of a society can be characterized by a large number of features, such as gender, age, ethnicity, religion, social status, and shared activities. One of the main tie-forming factors between individuals in human societies is homophily, the tendency of being attracted to similar others. Homophily has been studied mainly in the context of link formation and social dynamics.

Efficient structure learning of gene regulatory networks with Bayesian active learning.

Background: Gene regulatory network modeling is a complex structure learning problem that involves both observational data analysis and experimental interventions. Bayesian causal discovery provides a principled framework for modeling observational data, generating posterior distributions that best represent the underlying structure. While recent algorithms offer efficient and accurate structure learning, integrating experiment design can further enhance predictive performance.

Associations between coherence and temporal parameters of narrative speech production in borderline personality disorder.

Narrative speech production (NSP), i.e., the conceptualization, linguistic formulation, and articulation of a story, is a multifaceted process underpinned by cognitive functions and mentalization ability, often impaired in individuals with borderline personality disorder (BPD).

Impact of plasticity and stress history on thermal volume changes in clays.

This endeavor explores fine-grained soils' thermally induced volumetric behavior through a series of temperature-controlled oedometer experiments under drained conditions. Undisturbed clay samples were subjected to incremental heating and cooling to evaluate the effects of over-consolidation ratio (OCR), stress history, and soil plasticity. Results revealed that normally consolidated clays undergo significant plastic contraction during heating.

Studies on the syntheses of β-carboline alkaloids brevicarine and brevicolline.

A new total synthesis of the β-carboline alkaloid brevicarine is disclosed. The synthesis was carried out starting from an aromatic triflate key intermediate, allowing the introduction of various substituents into position 4 of β-carboline by cross-coupling reactions. Thanks to its scalability, this novel approach ensures a broad accessibility to the target compound for potential pharmacological measurements.

Solid State Defect Emitters With no Electrical Activity.

Point defects may introduce defect levels into the fundamental bandgap of the host semiconductors that alter the electrical properties of the material. As a consequence, the in-gap defect levels and states automatically lower the threshold energy of optical excitation associated with the optical gap of the host semiconductor. It is, therefore, a common assumption that solid-state defect emitters in semiconductors ultimately alter the conductivity of the host.

Preparation of Few-Micron-Thick Free-Standing Au-Nanorod/UDMA-TEGDMA Nanocomposite Films by Using PVA Sacrificial Layers.

A method to prepare free-standing, few-micron-thick films from a dental photopolymer resin, namely UDMA-TEGDMA in a 3:1 weight ratio, doped with gold nanorods, is presented. The method is based on a sandwich structure consisting of a 4 μm thick PVA sacrificial layer, the Au-nanorod/UDMA-TEGDMA nanocomposite layer, and glycerol, all spin-coated sequentially onto a glass slide. Glycerol serves as a cover layer to shut out oxygen during photopolymerization, while the water-soluble PVA enables the subsequent detachment of the nanocomposite film by simple immersion into a liquid bath.

Turbulent Flow in Street Canyons: A Complexity Approach.

Velocity measurements and simulations in an idealized urban environment were studied, focusing on turbulent flow over street canyons. Time series of fluctuating velocities were considered as marked point processes, and the distribution of mean residence times was characterized using a lognormal fit. The quadrant method was applied to transform time series into symbolic sequences, enabling the investigation of their information content.