bluuebunny/crossref_metadata_2025_split huggingface dataset:
Advances in Drug Discovery and Design using Computer-aided Molecular Modeling
Authors: Singh Kuldeep , Bhushan Bharat , Singh Bhoopendra 
Published: September 2023

Abstract:Computer-aided molecular modeling is a rapidly emerging technology that is being used to accelerate the discovery and design of new drug therapies. It involves the use of computer algorithms and 3D structures of molecules to predict interactions between molecules and their behavior in the body. This has drastically improved the speed and accuracy of drug discovery and design. Additionally, computer-aided molecular modeling has the potential to reduce costs, increase the quality of data, and identify promising targets for drug development. Through the use of sophisticated methods, such as virtual screening, molecular docking, pharmacophore modeling, and quantitative structure-activity relationships, scientists can achieve higher levels of efficacy and safety for new drugs. Moreover, it can be used to understand the activity of known drugs and simplify the process of formulating, optimizing, and predicting the pharmacokinetics of new and existing drugs. In conclusion, computer-aided molecular modeling is an effective tool to rapidly progress drug discovery and design by predicting the interactions between molecules and anticipating the behavior of new drugs in the body.
Paediatric Palliative Care in a Reference Centre of Inherited Metabolic Diseases
Authors: Saraiva Bárbara Martins , Santos Susana , Ferreira Ana Cristina , Paiva Mafalda 
Published: September 2023

Introduction:
Paediatric palliative care (PPC) has a significant role in improving the quality of life of children with life-limiting or life-threatening illnesses, diminishing symptom burden, and providing holistic support to patients and families.
Inherited metabolic diseases (IMD) are a group of heterogeneous diseases that often present with severe neurologic impairment, needing lifelong care and challenging symptom management.

Objective:
Our aim was to characterize the cohort of patients with IMD followed by the paediatric palliative care team (PPCT) and to describe the provision of care provided.

Methods:
The descriptive analysis of demographic, clinical, and care delivery data of a cohort of paediatric patients was carried out with a confirmed diagnosis of IMD, followed in a Reference Centre, in the care of PPCT between 2018 and 2023.

Results:
Thirteen (10%) of a total of 134 patients in the care of PPCT had a confirmed diagnosis of an IMD: 6 mitochondrial, 3 peroxisomal, 3 lysosomal, and 1 pterin metabolism disorder. The median age at referral was 9 years (0-18), the median duration of care was 2 years [2-4], median number of home visits in the last year was 2 [1-4], and median number of outpatient consults was 4 [2 -8].
Twelve patients (92%) had no autonomy in their activities of daily living. Neurologic (100%), gastrointestinal (92%), and respiratory (69%) symptoms were the main focus of care. All patients were polymedicated (5 or more different drugs). Nine (69%) had percutaneous gastrostomy and 2 (15%) had noninvasive ventilation. Median hospital admissions before and after starting care by PPCT were 4 and 1. Moreover, three patients died and one was at home.

Conclusion:
Mitochondrial, lysosomal, and peroxisomal disorders are complex multisystemic diseases that very often have no treatment intended to cure. These patients have a heavy symptom burden and frequent intercurrences. Addressing these symptoms is challenging, but PPC has proven to reduce hospital admissions with consequent improvement in quality of life.
In the future, PPC should be available for all children and families with life-threatening conditions.
SERAC1 Deficiency- A New Phenotype
Authors: Martins Emanuel , Durães João , Nogueira Célia , Gomes João , Vilarinho Laura , Macário Carmo 
Published: September 2023

Introduction:
SERAC1 deficiency phenotype range from MEGD(H)EL syndrome, the most severe, to juvenile complicated spastic paraplegia, to adult-onset dystonic features (in only one patient). The MEGD(H)EL syndrome is characterized by (3-methylglutaconic aciduria with deafness-dystonia, [hepatopathy], encephalopathy, and Leigh-like syndrome). Biochemical abnormalities: elevated urinary 3 – metilglutaconic and 3-metilglutaric acids, high lactate and alanine in serum. Diagnosis is confirmed when biallelic pathogenic variants in SERAC1 gene are found. Brain MRI: basal ganglia lesions and generalized atrophy.

Results/Case report:
A 30-year-old patient with a moderate intellectual disability, developed, since the age of 25, a progressive loss of previous capacities (hand dexterity, oral language), and later subacute generalized dystonic features. Currently he has spastic tetraparesis, dystonia, scoliosis and autistic behavior, with bilateral basal ganglia lesions on brain MRI. Genetic study revealed biallelic pathogenic variants in SERAC1 gene, confirm MEGD(H)EL. A 73 years old patient with cognitive impairment and progressive spastic tetraparesis had multiple periventricular T2 hyperintense lesions. She has a homozygotic SERAC1 variant NM_032861: exon4:c.T139A: p.F471 (rs112780453), considered benign. Biochemical study revealed elevated plasmatic alanine and urinary3-metilglutaconic and 3-metilglutaric acid. This profile is concordant with mitochondrial dysfunction and SERAC1 Deficit.

Conclusion:
The first patient has the clinical symptoms associated to the MEGD(H)EL syndrome, and the biochemical and genetic confirmation of the diagnosis, without reservations. However, in the second patient, the progressive paraparesis and cognitive impairment did not appear to be caused by multiple sclerosis nor subcortical vascular leukoencephalopathy (without vascular risk factors). The abnormal biochemical profile is suggestive of SERAC1 Deficiency, even without genetic confirmation. In what should we believe?
Income and immunity: The consequences of a pre- and neo-natal income shock on childhood infection risk
Authors: Doyle Mary-Alice , Schurer Stefanie 
Published: September 2023

ObjectivesThe experiences and conditions that children are exposed to in utero and early infancy impact their health in adulthood. Understanding the channels through which these effects emerge is important, because this may help us to anticipate which children are at highest risk of adverse effects, and provide early interventions to help. In this paper, we test a new channel linking perinatal experiences to later-life health: immunity.
MethodWe use administrative birth records, linked with hospital admissions episodes and primary care consultations for children in the Northern Territory of Australia. This data forms part of the Child and Youth Development Partnership data linkage project. We analyse the impact of a shock to household income in Aboriginal communities, resulting from a change in government transfer policy. We estimate the impact of exposure to this shock in utero or in the first 3 months of life, relative to exposure later in childhood, to isolate the impact of an income shock during this key developmental period.
ResultsWe find that children who were exposed to the shock in utero or in their first three months of life were at higher risk of severe infection requiring hospital admission. They spend, on average, 4.5 more days in hospital from birth to their 6th birthday (a 45 percent increase). Most of this impact is concentrated in admissions for infection. Only a small share of the effect can be explained by the immediate impact of the policy on birthweight.
ConclusionOur findings are consistent with the explanation that an income shock worsens nutrition, and that worse nutrition during key developmental stages can permanently weaken children’s immune systems. This finding speaks to the importance of attention to key phases in childhood development, when designing policies that affect households’ financial resources. Furthermore, we find birthweight is a poor predictor of childhood hospital admission. However, use of longitudinal administrative data helps us to identify alternative markers of new-born health that are better predictors.
What’s the big idea? Identifying research priorities using linked data
Authors: Henderson Hollie , Bridges Sally , Pickett Kate , Wilsdon James 
Published: September 2023

ObjectivesTo develop an engagement method to identify and prioritise local evidence gaps around child and maternal health, that could be addressed using linked routinely collected data from the Born and Bred in (BaBi) studies.
MethodsWe developed a pragmatic, 2-hour online workshop method to engage local stakeholders and members of the public to identify research priorities. Stakeholder groups included parents, early years practitioners, commissioners, and service providers.
The workshop involves two parts. The first part places attendees into groups with people from similar stakeholder type backgrounds to discuss areas of child and maternal health they think are important for research using linked routinely collected data. The second part places attendees into new, multidisciplinary groups to prioritise the suggestions put forward in the first part, based on criteria of urgency and importance.
ResultsA pilot workshop identified 17 important and urgent research priorities. Key themes included maternal and infant mental health, diet and childhood obesity, Covid-19, inequalities, infant feeding and labour and delivery. This engagement method has successfully been applied in five local areas that are BaBi study sites. The outputs from these workshops have informed a pipeline of projects for the BaBi Network. Research is currently being carried out that addresses one of these research priorities.
Many of the identified research priorities were not suitable for linked data research. Based on the workshop discussions, it is recommended that an understanding of the information captured in routine datasets is developed amongst stakeholders and members of the public, to allow them to better engage with linked data research.
ConclusionIt is possible to engage a wide range of stakeholders including practitioners, commissioners, service providers and parents in a 2-hour workshop to prioritise research questions to be answered using linked routine data. This is important if research using these data is to inform local decision-making."
Policing the pandemic in Scotland: Using administrative data to measure underlying inequalities
Authors: McVie Susan , Gorton Victoria , Matthews Ben 
Published: September 2023

Objectives
In March 2020, police were given temporary powers to enforce the new Coronavirus Health Protection Regulations.Our research asks:

How was non-compliance (as measured through police-issued fines) related to other underlying health and social inequalities?
What level of COVID-19 risk did those who failed to comply pose?

MethodsThis project securely links, at an individual level, a dataset of all COVID fines issued by Police Scotland to a range of health and social administrative data. This data includes: information from healthcare settings on mental ill health, alcohol problems and drug addictions; geographic data on household type and occupancy; and government data on deprivation and deaths. The dataset has also been linked to a matched sample of controls (individuals who were not fined), and to COVID testing data, allowing us to examine the extent to which individuals who were fined posed a health risk to wider society.
ResultsOur results show that those who were fined were more likely to be living with underlying health and social inequalities than the matched controls. However, these differences did reduce over the course of the pandemic, most likely reflecting a combination of changing policing practice and weakening public compliance with the restrictions. Although not without limitations, testing data suggests that those who were fined were not substantially more likely to test positive for COVID during the pandemic than matched controls who were not fined. This raises questions about the role of police enforcement during a pandemic.
ConclusionThis research is the first time police data has been linked to health and social care data in Scotland. Our findings demonstrate the considerable value of data linkage for understanding the challenges of policing public health whilst also allowing the empirical evaluation of policy decisions at scale.
Understanding the disparity of educational attainment in Northern Ireland: The role of socio-demographic and school-level factors on GCSE attainment.
Authors: Early Erin , Miller Sarah , Dunne Laura , Moriarty John 
Published: September 2023

ObjectivesThis study examined the individual and collective impacts of socio-demographics and school-level factors on GCSE outcomes in Northern Ireland, using linked administrative data. A pupil’s sex, religious affiliation and socio-economic background (measured by eight measures) were examined, along with parental socio-economic background, attended school type (grammar/non-grammar) and school management structure.
MethodThis study used the first linked administrative dataset for education in Northern Ireland. The dataset linked the 2011 household Census, School Leavers Survey (2010-2014) and School Census (2010-2014) for the first time. Data were provided for three pupil cohorts who completed their GCSE examinations in consecutive academic years (2010/2011 – 2012/2013).
The study conducted multilevel models to understand the nested effects of pupil-, household- and school-level factors on GCSE attainment outcomes. Interaction models were also executed to examine the multiplicative effects of a pupil’s sex, religious affiliation and socio-economic background on their educational attainment.
ResultsThe findings of this study highlight that the impact of socio-economic status is multidimensional, with some measures having a greater impact on GCSE attainment than others. For example, a mother’s education qualifications had the largest impact of socio-economic measures included in the multilevel models. The analysis also found that Free School Meal Eligibility remains an important predictor of attainment outcomes. When considering pupils’ sex, females had higher GCSE attainment scores than males. However, religious affiliation had a varied influence on GCSE outcomes, indicating the need for a more nuanced approach when considering this factor. The importance of interaction terms to gain an in-depth understanding of the multiplicative effect of factors on attainment outcomes was also highlighted in the analysis.
ConclusionThrough the use of linked administrative data, this study highlights the hierarchy of socio-economic effects on GCSE attainment outcomes in Northern Ireland. It also highlights the importance of collectively considering the factors that make up a pupil’s demographic profile to garner a holistic understanding of attainment trends in Northern Ireland.
A national data linkage study to assess the extent, nature and outcomes of serious and organised crime prosecuted before the criminal courts in England and Wales
Authors: McSweeney Tim 
Published: September 2023

ObjectivesThe social and economic costs associated with serious and organised crime (SOC) are considerable: recently estimated by the National Audit Office to be £37 billion annually. Despite this, we know little about the extent and nature of SOC being prosecuted before the courts, or the outcomes associated with these cases.
MethodsSecondary analysis of over 12.6 million linked, individual-level, de-identified records from the Data First initiative relating to the criminal courts and prison system in England and Wales (E&W) over an eight-year period (2013-2020).
ResultsThis unique study provides estimates for the rate and volumes of SOC appearing before the Crown Court in E&W and describes the characteristics of the defendants charged with these offences, and their associated outcomes. Using a comparative design, the study also assessed the severity and geographic distribution of offending associated with SOC; the extent to which prosecutions were discontinued, dismissed, or resulted in an acquittal (and the factors most predictive of this outcome); and the rate and frequency of reappearances before the criminal courts over time.
ConclusionThe findings contribute towards enhancing government and law enforcement resilience in this area by developing a better understanding of SOC and the effectiveness of responses to it. This evidence informs key Ministry of Justice priorities linked to the effective and efficient delivery of justice and upholding the rule of law.
The impact of the Covid-19 pandemic restrictions on children entering and leaving care in Scotland
Authors: Soraghan Joanna , Raab Gillian , Troncose Patricio 
Published: September 2023

ObjectivesThe Covid-19 pandemic caused huge upheaval across the world, and the Scottish children’s social care sector was not exempt from this. This study explored the extent to which the Covid-19 pandemic restrictions impacted on the rate at which children and young people were entering and leaving care in Scotland.
MethodsAnalysis was conducted on the Scottish Government’s ‘Longitudinal Looked After Children’ dataset which contains information on the care journeys of all children who were ‘looked after’ in Scotland between April 2008 and July 2021. Through a descriptive analysis, the study determined how the pandemic restrictions impacted the rates of children entering care, the rates of children leaving care, and the stability and duration of care placements at this time.
ResultsDuring the initial year of the pandemic, there was a marked reduction in the number of children both entering (38%) and leaving (22%) care when compared to the year prior. The reduction in entries to care were less notable for infants under the age of 1 than it was for older age groups. Fewer children entered care under compulsory measures, with an increased proportion entering through ‘voluntary’ Section 25 measures. The impact on entries to care and exits from care varied substantially across local authorities in Scotland. The stability and duration of children’s placements were also impacted, with children moving placements less and staying in care for longer periods of time.
ConclusionThe pandemic restrictions had a substantial impact on the interactions of children and young people with the ‘care system’. At a time where there is great focus on improving the experience of young people in care within Scotland, it is important that lessons are learned and implemented for future disruptive events.
The effect of education participation on youth custody: Causal evidence from England
Authors: Dickson Matt 
Published: September 2023

ObjectivesThis paper estimates the effect of continuing in education post-16 on the probability of experiencing youth custody at ages 17 and 18, addressing the issue of non-random selection into continued participation to derive a causal estimate.
MethodsWe exploit the natural experiment created by the ‘raising of the participation age’ (RPA) in England. Unlike previous cohorts who could leave education aged 16, young people starting the final year of compulsory schooling in September 2012 were required to continue in education or training until the end of the school year in which they turned 17, and those starting the final year in September 2013 were required to continue until age 18. Using linked National Pupil Database and National Client Caseload Information System data we utilise the variation in participation between cohorts that the RPA induced to estimate the causal effect of continued participation on custody outcomes at ages 17 and 18.
ResultsThe effect of the law change was to increase the proportion of young people participating in education at age 17 by 1.7pp (1.2pp) for boys (girls), from a base of 82.1% (85.0%) prior to the reform. Despite this increase in participation, there was no effect on the probability of custody when aged 17 or 18. This suggests that the 0.64pp (0.04pp) reduction in probability of custody associated with continued participation for boys (girls) estimated without addressing the selection issue, is actually capturing the effect on custody probability of the unobservable characteristics of those who choose to continue in education beyond 16. Results are robust to different estimation methods and different treatment specifications.
ConclusionThe negative relationship between education and crime is well documented but the decision to remain in education beyond the compulsory age is not random. Evidence here suggests that the cross-sectional reduction in probability of custody associated with continued education is driven by the unobservable characteristics of those who voluntarily continue their education rather than reflecting a causal effect of education.
How common is low pay in Britain? New findings from linked data
Authors: Forth John , Bryson Alex , Phan Van , Stokes Lucy , Ritchie Felix , Whittard Damian 
Published: September 2023

ObjectivesThe Annual Survey of Hours and Earnings (ASHE) is the main source of public statistics on low pay in Britain. As part of the ADR-funded Wage and Employment Dynamics Project, we identify and adjust for non-response biases in ASHE and generate new estimates of the incidence of low pay.
MethodsWe linked the ASHE data to the Business Structure Database – a research-ready version of the UK’s official register of businesses. This linked dataset enabled us to identify which types of employers were more or less likely to respond to ASHE in a given year, and to generate non-response adjustments to the existing ASHE weights.
We then used the unique personal identifier on ASHE to link observations across years. We compared rates and correlates of longitudinal attrition in ASHE with rates and correlates of employment exit observed in the ONS Annual Population Survey, generating longitudinal weights to account for non-random attrition.
ResultsWe find that jobs in smaller organisations, younger organisations and those in the private sector are under-represented in the annual achieved samples from ASHE, relative to their prevalence in the wider economy. The percentage of jobs paid at or below the National Minimum Wage is under-estimated by around one fifth if one does not take account of these cross-sectional response biases.
We find that longitudinal attrition is more likely to affect younger employees and those with low job tenure. However, we do not find that estimates of the rate at which employees move off the National Minimum Wage to higher rates of pay are biased by non-random patterns of longitudinal attrition.
ConclusionData linking enables us to identify observable response biases in the UK’s official source of earnings statistics (ASHE). These biases affect our view of the bottom of the wage distribution, and have the potential to affect decisions around a key area of government labour market policy.