bluuebunny/crossref_metadata_2025_split huggingface dataset:
F-CPI: Prediction of activity changes induced by fluorine substitution using multimodal deep learning
Authors: Zhang Qian , Yin Wenhai , Chen Xinyao , Zhou Aimin , Zhang Guixu , Zhao Zhi , Li Zhiqiang , Zhang Yan , Shen Jingshan , Zhu Weiliang , Jiang Xiangrui , Xu Zhijian 
Published: July 2024

AbstractThere are a large number of fluorine (F)-containing compounds in approved drugs, and F substitution is a common method in drug discovery and development. However, F is difficult to form traditional hydrogen bonds and typical halogen bonds. As a result, accurate prediction of the activity after F substitution is still impossible using traditional drug design methods, whereas artificial intelligence driven activity prediction might offer a solution. Although more and more machine learning and deep learning models are being applied, there is currently no model specifically designed to study the effect of F on bioactivities. In this study, we developed a specialized deep learning model, F-CPI, to predict the effect of introducing F on drug activity, and tested its performance on a carefully constructed dataset. Comparison with traditional machine learning models and popular CPI task models demonstrated the superiority and necessity of F-CPI, achieving an accuracy of approximately 89% and a precision of approximately 67%. In the end, we utilized F-CPI for the structural optimization of hit compounds against SARS-CoV-2 3CLpro. Impressively, in one case, the introduction of only one F atom resulted in a more than 100-fold increase in activity (IC50: 22.99 nM vs. 28190 nM). Therefore, we believe that F-CPI is a helpful and effective tool in the context of drug discovery and design.
Head-to-head comparison of aptamer- and antibody-based proteomic platforms in human cerebrospinal fluid samples from a real-world memory clinic cohort
Authors: Puerta Raquel , Cano Amanda , García-González Pablo , García-Gutiérrez Fernando , Capdevila María , de Rojas Itziar , Olivé Clàudia , Blázquez-Folch Josep , Sotolongo-Grau Oscar , Miguel Andrea , Montrreal Laura , Martino-Adami Pamela , Khan Asif , Orellana Adelina , Sung Yun Ju , Frikke-Schmidt Ruth , Marchant Natalie , Lambert Jean Charles , Rosende-Roca Maitée , Alegret Montserrat , Fernández Maria Victoria , Marquié Marta , Valero Sergi , Tárraga Lluís , Cruchaga Carlos , Ramírez Alfredo , Boada Mercè , Smets Bart , Cabrera-Socorro Alfredo , Ruiz Agustín 
Published: July 2024

AbstractHigh-throughput proteomic platforms have a crucial role in identifying novel Alzheimer’s disease (AD) biomarkers and pathways. In this study, we evaluated the reproducibility and reliability of aptamer-based (SomaScan® 7k) and antibody-based (Olink® Explore 3k) proteomic platforms in cerebrospinal fluid (CSF) samples from the Ace Alzheimer Center Barcelona real-world cohort. Intra- and interplatform reproducibility was evaluated through correlations between two independent SomaScan® assays analyzing the same samples and between SomaScan® and Olink® results. Our 12-category metric of reproducibility combining both correlation analyses identified 2,428 highly reproducible SomaScan CSF measures, with over 600 proteins well reproduced on another proteomic platform. The association analyses among AD clinical phenotypes revealed that the significant associations mainly involved reproducible proteins. The validation of reproducibility in these novel proteomics platforms, measured using this scarce biomaterial, is essential for accurate analysis and proper interpretation of innovative results. This classification metric could enhance confidence in multiplexed proteomic platforms and improve the design of future panels.
Comparison of Pericapsular Nerve Group and Lateral Quadratus Lumborum Blocks for Analgesia after Primary Total Hip Arthroplasty: A Randomized Controlled Trial
Authors: Johnson Ellen L. H. , Kelly Tara L. , Wolf Bethany J. , Hansen Erik , Brown Andrew , Lautenschlager Carla , Wilson Sylvia H. 
Published: July 2024

ABSTRACTIntroductionThe quadratus lumborum block (QLB) and the pericapsular nerve group (PENG) block both provide effective postoperative analgesia after hip surgery while minimizing impact on motor function. This study aimed to compare QLB and PENG in patients undergoing primary total hip arthroplasty.MethodsThis superiority trial randomized patients scheduled for elective total hip arthroplasty to receive a lateral QLB or PENG with lateral femoral cutaneous nerve blocks for postoperative analgesia. Perioperative analgesic protocols were standardized. The primary outcome was postoperative cumulative opioid consumption at 72 hours. Secondary outcome was postoperative pain scores. Additional outcomes of interest included time to first ambulation, length of stay, patient reported outcome measures, and opioid-related side effects.ResultsThis trial consented and randomized 106 subjects and 101 were included in analysis: PENG (n=50), QLB (n=51). Mean (95% CI) opioid consumption (IV MME) in the first 72 hours did not differ between PENG [109.6 (93.6, 125.6)] and QL [92.3 (76.6, 107.9)] groups (p=0.129) There were no significant differences between treatment arms in average pain score, time to ambulation, distance ambulated, rate of same day discharge, or hospital length of stay. There were also no differences in patient reported outcomes using HOOS-JR and PROMIS-10 scores.ConclusionPatients undergoing primary THA receiving preoperative PENG vs QLB had similar opioid consumption, pain scores, time to ambulation, and hospital length of stay. Both QL and PENG blocks are analgesic options in patients undergoing primary THA.Clinical Trials RegistrationNCT05710107;www.ClinicalTrial.govIRB Protocol ID: Pro00124880Key messagePericapsular nerve group (PENG) block may provide analgesia after hip arthroplasty and improve early functional recovery. This study evaluated postoperative opioid consumption in patients randomized to PENG or lateral quadratus lumborum block (QLB).Opioid consumption, pain scores, motor recovery, and functional outcome measures did not differ in patients randomized to PENG vs lateral QLB.PENG and lateral QLBs are analgesic options following total hip arthroplasty with similar rates of same day discharge.
Chromosome X-Wide Common Variant Association Study (XWAS) in Autism Spectrum Disorder
Authors: Mendes Marla , Chen Desmond Zeya , Engchuan Worrawat , Leal Thiago Peixoto , Thiruvahindrapuram Bhooma , Trost Brett , Howe Jennifer L. , Pellecchia Giovanna , Nalpathamkalam Thomas , Alexandrova Roumiana , Salazar Nelson Bautista , McKee Ethan Alexander , Alfaro Natalia Rivera , Lai Meng-Chuan , Bandres-Ciga Sara , Roshandel Delnaz , Bradley Clarrisa A. , Anagnostou Evdokia , Sun Lei , Scherer Stephen W. 
Published: July 2024

AbstractAutism Spectrum Disorder (ASD) displays a notable male bias in prevalence. Research into rare (<0.1) genetic variants on the X chromosome has implicated over 20 genes in ASD pathogenesis, such asMECP2,DDX3X, andDMD. The "female protective effect" in ASD suggests that females may require a higher genetic burden to manifest similar symptoms as males, yet the mechanisms remain unclear. Despite technological advances in genomics, the complexity of the biological nature of sex chromosomes leave them underrepresented in genome-wide studies. Here, we conducted an X chromosome-wide association study (XWAS) using whole-genome sequencing data from 6,873 individuals with ASD (82% males) across Autism Speaks MSSNG, Simons Simplex Cohort SSC, and Simons Foundation Powering Autism Research SPARK, alongside 8,981 population controls (43% males). We analyzed 418,652 X-chromosome variants, identifying 59 associated with ASD (p-values 7.9×10⁻⁶ to 1.51×10⁻⁵), surpassing Bonferroni-corrected thresholds. Key findings include significant regions on chrXp22.2 (lead SNP=rs12687599, p=3.57×10⁻⁷) harboringASB9/ASB11, and another encompassingDDX53/PTCHD1-ASlong non-coding RNA (lead SNP=rs5926125, p=9.47×10⁻⁶). When mapping genes within 10kb of the 59 most significantly associated SNPs, 91 genes were found, 17 of which yielded association with ASD (GRPR,AP1S2,DDX53,HDAC8,PCDH19,PTCHD1,PCDH11X,PTCHD1-AS,DMD,SYAP1,CNKSR2,GLRA2,OFD1,CDKL5,GPRASP2,NXF5,SH3KBP1).FGF13emerged as a novel X-linked ASD candidate gene, highlighted by sex-specific differences in minor allele frequencies. These results reveal significant new insights into X chromosome biology in ASD, confirming and nominating genes and pathways for further investigation.
Structure and thermodynamics of defects in Na-feldspar from a neural network potential
Authors: Gorfer Alexander , Abart Rainer , Dellago Christoph 
Published: July 2024

The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamorphic rocks. Due to the long timescales over which these transformations proceed, the mechanism responsible for sodium diffusion and its possible anisotropy has remained a topic of debate. To elucidate this defect-controlled process, we have developed a neural network potential (NNP) trained on first-principle calculations of Na-feldspar (albite) and its charged defects. This force field reproduces various experimentally known properties of feldspar, including its lattice parameters and elastic constants as well as heat capacity and DFT-calculated defect formation energies. A new type of dumbbell interstitial defect is found to be most favorable, and its free energy of formation at finite temperature is calculated using thermodynamic integration. The necessity of including electrostatic corrections before training an NNP is demonstrated by predicting more consistent defect formation energies.

Published by the American Physical Society
2024
Domestic debt, public spending and economic growth in Nigeria: a mediation analysis
Authors: Onuoha Nnachi Egwu 
Published: July 2024

PurposeThis study is aimed at interrogating the mediation role of public spending in domestic debt and economic growth nexus, drawing on debt overhang theory and the Keynesian view.Design/methodology/approachThe study deployed a time series data (from 1981 to 2020) set drawn from the 2021 Central Bank of Nigeria (CBN) statistical bulletin. The mediation effect of public spending was tested by performing structural equation modeling after pre-estimation Augmented Dickey-Fuller unit root test.FindingsOverall, the study outcomes indicate that domestic debt and public spending have significant positive effects on economic growth. Additionally, the study finds public spending to partially mediate domestic debt and economic growth nexus.Practical implicationsThis study's outcomes provide insights that will enable fiscal policymakers to focus on internal borrowing, keep it under strict control to avert crowding out effects and improve public spending on productive projects to stimulate economic growth.Originality/valueAs the first study to question the mediation effect of public spending in domestic debt-economic growth relationship, it deepens and extends extant literature on domestic debt-economic growth nexus.
Find the “best evidence” of the relationship between network embeddedness and enterprise disruptive innovation performance
Authors: Shen Neng , Zhang Jing , Cao Yangchun 
Published: July 2024

PurposeIn the context of open innovation, more and more enterprises are leveraging innovation networks to drive disruptive innovation performance, but there is no consensus on the relationship between network embeddedness and enterprise disruptive innovation performance. This paper aims to systematically explore the relationship between them.Design/methodology/approachThis paper constructs a multi-level network embeddedness model and uses 58 independent studies as samples to explore the relationship between multi-level network embeddedness and enterprise disruptive innovation performance by meta-analysis.FindingsFirst, network embeddedness at the enterprise and regional levels will promote the improvement of disruptive innovation performance. Although industrial relationship embeddedness will promote the improvement of disruptive innovation performance, its structural embeddedness will bring negative effects. Second, in terms of mediating effect, policy-oriented support will promote the relationship between network embeddedness and disruptive innovation performance at the enterprise and industry levels. Compared with large enterprises, small- and medium-sized enterprises will have more advantages in the performance of multi-level network embedding and disruptive innovation performance. Under the subjective performance measurement method, the promotion effect of multi-level network embedding is more prominent.Research limitations/implicationsThis study enriches the theoretical research of network embeddedness and disruptive innovation and provides management enlightenment for the network embeddedness strategy of enterprise disruptive innovation. Limited by data samples and article length, future research can further expand literature samples to test the stability of variable relationships and test the moderating effects of more internal and external factors.Originality/valueFirst, it constructs a theoretical analysis model of “point-line-surface” multi-level network embedding and disruptive innovation performance of enterprises and expands the theoretical analysis framework of network embedding and disruptive innovation performance. The second is to explore the influence mechanism of multi-level network embeddedness and enterprise disruptive innovation performance. Third, it deepens the theoretical understanding of the moderating variables of the impact of network embeddedness and enterprise disruptive innovation performance.
Corporate governance disclosure by Italian universities: an empirical analysis of the determinants
Authors: Raimo Nicola , Vitolla Filippo , Marrone Arcangelo , Esposito Paolo 
Published: July 2024

Purpose
Accountability and transparency represent two concepts that are gaining more and more importance in the higher education systems. Universities are increasingly called upon to provide both financial and non-financial information. This circumstance has attracted the interest of academics interested in examining the transparency levels of universities. However, limited attention has been paid to corporate governance disclosure. This study aims to bridge this important gap by analyzing the amount of corporate governance information disseminated by Italian universities through their website and the factors capable of influencing this level of disclosure.

Design/methodology/approach
This study uses manual content analysis on a sample of 92 Italian universities to measure the extent of corporate governance information dissemination. In addition, it uses various regression models to test the research hypotheses.

Findings
Empirical results demonstrate, first, an adequate commitment to online corporate governance disclosure and, second, a greater propensity toward the dissemination of corporate governance information by the largest and public universities.

Originality/value
The findings greatly enrich the academic literature and have important practical implications for universities, policymakers, and lawmakers.
Balancing diets: diverse values shaping sustainable food choices
Authors: Oljans Emma , Usai Tecklah , Chinofunga Doroth , Mickelsson Martin 
Published: July 2024

PurposeThe paper aims to explore how values and knowledge are expressed in student’s discussions about food and health.Design/methodology/approachFood practices present a complex phenomenon extending beyond biomedical descriptions, including social dynamics of food in families and communities. Contextual conditions of social groups and settings have significant impacts on food choices and practices. Although values constitute a central part of educational goals, deliberate values education remains an often-neglected area, with a tendency in both curricula and educational practice to focus on knowledge and overlook how values intersect with knowledge. The paper utilises group interviews supported by participant observations to study the food and health practices as expressed in students' discussions.FindingsThe paper’s findings show how values are expressed together with knowledge as value-knowledges around food and health within the social contexts of family, cultural identities and peer relationships. While moving through their lives, students draw on and utilise biomedical, social-cultural and sensory value-knowledges, simultaneously considering the nutrition and taste of foods, the value of connecting with family and peers in cultural settings as well as getting enough food to feel satiated.Originality/valueThe paper presents an original approach around the necessity to consider and integrate cultural identities in discussions and education about food and health to empower students and their communities in a way that is socially just and equitable. This involves shifting discussions of health education away from students as (ir)rational obstacles but rather as partners in co-creating knowledge for sustainable food and health equity.
Revealing the synergetic influence of pharmaceutical marketing strategies on physician prescription patterns: a moderated mediation investigation
Authors: Ilyas Zahid , Siddiqi Mushtaq Ahmad 
Published: July 2024

Purpose
This study aims to investigate the combined impact of pharmaceutical marketing strategies, specifically free drug samples and interactions with medical representatives, on physicians’ attitudes and prescribing behavior in Jammu and Kashmir, India.

Design/methodology/approach
To achieve this objective, data were collected from a sample comprising 425 physicians. A six-point forced-choice Likert scale was used for data collection, and cluster sampling techniques were used in the study design.

Findings
The study reveals significant insights into pharmaceutical marketing’s influence on physician behavior. Free drug samples exert a positive influence on both physician attitudes and prescribing behavior. Physicians’ attitudes, in turn, significantly affect their prescribing decisions. Mediation analysis demonstrates that free drug samples indirectly influence prescribing behavior through shifts in physician attitudes. Effective medical representatives amplify this influence, as stronger associations between free drug samples and physician attitudes are observed when representatives are more effective.

Originality/value
This research contributes by unraveling the intricate dynamics between marketing strategies, physician attitudes and prescribing behavior in Jammu and Kashmir, India. It underscores the importance of ethical pharmaceutical marketing practices, highlighting the substantial role of free drug samples and the crucial function of effective medical representatives in shaping physician behavior. Ultimately, this study sheds light on how responsible pharmaceutical marketing and adept medical representatives can improve health-care outcomes in the region.
Youth in agriculture and food security in Nigeria
Authors: Osabohien Romanus , Al-Faryan Mamdouh Abdulaziz Saleh 
Published: July 2024

PurposeThough agriculture has the potential for job creation for the growing population; nevertheless, most Nigerian youth merely see the agricultural sector as a viable opportunity for livelihood. In the quest for food security, as encapsulated in sustainable development goals (SDGs), youth participation in agriculture is essential to unlock the agricultural sector’s potential and ensure adequate food production.Design/methodology/approachThis study examined the factors influencing youth involvement in agriculture and its impact on food security in Nigeria, using Ekiti and Kwara States. The study engaged a multi-stage random sampling approach. The first stage involved a purposeful selection of the states among youth in agriculture-related activities. The second stage involved randomly selecting five Local Government Areas (LGAs) from each state. The third stage involved a random selection of five communities in the selected LGAs, making it a total of 25 communities for each state. Finally, 20 households were selected per community. In total, 500 respondents were selected from each of the two states, making it a total of 1,000 respondents for the survey. The Foster-Greer-Thorbeck (FGT) analysis uses the logit regression and the Propensity Score Matching (PSM) techniques.FindingsThe results showed that a large proportion (about 95%) of the youth farmers in the study area fell below the food security line (N6448.45) and are food insecure. Findings from the PSM showed that youth in agriculture has no significant impact on food security. The findings from the logit regression showed that gender, age, level of education, land ownership, income, safety net or social protection and value chain are significant determinants of youth participation in agriculture.Practical implicationsThis study contributes to the literature by examining the determinants of youth in agriculture and its impact on food security in Nigeria, using Ekiti and Kwara States, by engaging the FGT, logit regression and PSM.Originality/valueThis study contributes to the literature by examining the determinants of youth in agriculture and its impact on food security in Nigeria, using Ekiti and Kwara States, by engaging the FGT, logit regression and PSM.Peer reviewThe peer review history for this article is available at: https://publons.com/publon/10.1108/IJSE-04-2021-0197
A dynamic target tracking framework of UGV for UAV recovery under random disturbances
Authors: Li Bin , Wang Shoukun , Si Jinge , Xu Yongkang , Wang Liang , Deng Chencheng , Wang Junzheng , Liu Zhi 
Published: July 2024

Purpose
Dynamically tracking the target by unmanned ground vehicles (UGVs) plays a critical role in mobile drone recovery. This study aims to solve this challenge under diverse random disturbances, proposing a dynamic target tracking framework for UGVs based on target state estimation, trajectory prediction, and UGV control.

Design/methodology/approach
To mitigate the adverse effects of noise contamination in target detection, the authors use the extended Kalman filter (EKF) to improve the accuracy of locating unmanned aerial vehicles (UAVs). Furthermore, a robust motion prediction algorithm based on polynomial fitting is developed to reduce the impact of trajectory jitter caused by crosswinds, enhancing the stability of drone trajectory prediction. Regarding UGV control, a dynamic vehicle model featuring independent front and rear wheel steering is derived. Additionally, a linear time-varying model predictive control algorithm is proposed to minimize tracking errors for the UGV.

Findings
To validate the feasibility of the framework, the algorithms were deployed on the designed UGV. Experimental results demonstrate the effectiveness of the proposed dynamic tracking algorithm of UGV under random disturbances.

Originality/value
This paper proposes a tracking framework of UGV based on target state estimation, trajectory prediction and UGV predictive control, enabling the system to achieve dynamic tracking to the UAV under multiple disturbance conditions.