bluuebunny/crossref_metadata_2025_split huggingface dataset:
Integrating synthetic accessibility with AI-based generative drug design
Authors: Parrot Maud , Tajmouati Hamza , da Silva Vinicius Barros Ribeiro , Atwood Brian Ross , Fourcade Robin , Gaston-Mathé Yann , Do Huu Nicolas , Perron Quentin 
Published: September 2023

AbstractGenerative models are frequently used for de novo design in drug discovery projects to propose new molecules. However, the question of whether or not the generated molecules can be synthesized is not systematically taken into account during generation, even though being able to synthesize the generated molecules is a fundamental requirement for such methods to be useful in practice. Methods have been developed to estimate molecule “synthesizability”, but, so far, there is no consensus on whether or not a molecule is synthesizable. In this paper we introduce the Retro-Score (RScore), which computes a synthetic accessibility score of molecules by performing a full retrosynthetic analysis through our data-driven synthetic planning software Spaya, and its dedicated API: Spaya-API (https://spaya.ai). We start by comparing several synthetic accessibility scores to a binary “chemist score” as estimated by chemists on a bench of generated molecules, as a first experimental validation that the RScore is a reliable synthetic accessibility score. We then describe a pipeline to generate molecules that validate a list of targets while still being easy to synthesize. We further this idea by performing experiments comparing molecular generator outputs across a range of constraints and conditions. We show that the RScore can be learned by a Neural Network, which leads to a new score: RSPred. We demonstrate that using the RScore or RSPred as a constraint during molecular generation enables our molecular generators to produce more synthesizable solutions, with higher diversity. The open-source Python code containing all the scores and the experiments can be found on (https://github.com/iktos/generation-under-synthetic-constraint).
Graphic Abstract
School of cheminformatics in Latin America
Authors: Gonzalez-Ponce Karla , Horta Andrade Carolina , Hunter Fiona , Kirchmair Johannes , Martinez-Mayorga Karina , Medina-Franco José L. , Rarey Matthias , Tropsha Alexander , Varnek Alexandre , Zdrazil Barbara 
Published: September 2023

AbstractWe report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24–25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speakers from academia, big pharma, and public research institutions. One thousand one hundred eighty-one students and academics from seventy-nine countries registered for the meeting. As part of the meeting, advances in enumeration and visualization of chemical space, applications in natural product-based drug discovery, drug discovery for neglected diseases, toxicity prediction, and general guidelines for data analysis were discussed. Experts from ChEMBL presented a workshop on how to use the resources of this major compounds database used in cheminformatics. The school also included a round table with editors of cheminformatics journals. The full program of the meeting and the recordings of the sessions are publicly available at https://www.youtube.com/@SchoolChemInfLA/featured.
SPLF/SMFU/SRLF/SFAR/SFCTCV Guidelines for the management of patients with primary spontaneous pneumothorax
Authors: Jouneau Stéphane , Ricard Jean-Damien , Seguin-Givelet Agathe , Bigé Naïke , Contou Damien , Desmettre Thibaut , Hugenschmitt Delphine , Kepka Sabrina , Le Gloan Karinne , Maitre Bernard , Mangiapan Gilles , Marchand-Adam Sylvain , Mariolo Alessio , Marx Tania , Messika Jonathan , Noël-Savina Elise , Oberlin Mathieu , Palmier Ludovic , Perruez Morgan , Pichereau Claire , Roche Nicolas , Garnier Marc , Martinez Mikaël 
Published: September 2023

Abstract
Introduction
Primary spontaneous pneumothorax (PSP) is the presence of air in the pleural space, occurring in the absence of trauma and known lung disease. Standardized expert guidelines on PSP are needed due to the variety of diagnostic methods, therapeutic strategies and medical and surgical disciplines involved in its management.

Methods
Literature review, analysis of the literature according to the GRADE (Grading of Recommendation, Assessment, Development and Evaluation) methodology; proposals for guidelines rated by experts, patients and organizers to reach a consensus. Only expert opinions with strong agreement were selected.

Results
A large PSP is defined as presence of a visible rim along the entire axillary line between the lung margin and the chest wall and ≥ 2 cm at the hilum level on frontal chest X-ray. The therapeutic strategy depends on the clinical presentation: emergency needle aspiration for tension PSP; in the absence of signs of severity: conservative management (small PSP), needle aspiration or chest tube drainage (large PSP). Outpatient treatment is possible if a dedicated outpatient care system is previously organized. Indications, surgical procedures and perioperative analgesia are detailed. Associated measures, including smoking cessation, are described.

Conclusion
These guidelines are a step towards PSP treatment and follow-up strategy optimization in France.
Promoting alcohol treatment engagement post-hospitalization with brief intervention, medications and CBT4CBT: protocol for a randomized clinical trial in a diverse patient population
Authors: Edelman E. Jennifer , Rojas-Perez Oscar F. , Nich Charla , Corvino Joanne , Frankforter Tami , Gordon Derrick , Jordan Ayana , Paris, Jr Manuel , Weimer Melissa B. , Yates Brian T. , Williams Emily C. , Kiluk Brian D. 
Published: September 2023

Abstract
Background
Alcohol use disorder (AUD) commonly causes hospitalization, particularly for individuals disproportionately impacted by structural racism and other forms of marginalization. The optimal approach for engaging hospitalized patients with AUD in treatment post-hospital discharge is unknown. We describe the rationale, aims, and protocol for Project ENHANCE (ENhancing Hospital-initiated Alcohol TreatmeNt to InCrease Engagement), a clinical trial testing increasingly intensive approaches using a hybrid type 1 effectiveness-implementation approach.

Methods
We are randomizing English and/or Spanish-speaking individuals with untreated AUD (n = 450) from a large, urban, academic hospital in New Haven, CT to: (1) Brief Negotiation Interview (with referral and telephone booster) alone (BNI), (2) BNI plus facilitated initiation of medications for alcohol use disorder (BNI + MAUD), or (3) BNI + MAUD + initiation of computer-based training for cognitive behavioral therapy (CBT4CBT, BNI + MAUD + CBT4CBT). Interventions are delivered by Health Promotion Advocates. The primary outcome is AUD treatment engagement 34 days post-hospital discharge. Secondary outcomes include AUD treatment engagement 90 days post-discharge and changes in self-reported alcohol use and phosphatidylethanol. Exploratory outcomes include health care utilization. We will explore whether the effectiveness of the interventions on AUD treatment engagement and alcohol use outcomes differ across and within racialized and ethnic groups, consistent with disproportionate impacts of AUD. Lastly, we will conduct an implementation-focused process evaluation, including individual-level collection and statistical comparisons between the three conditions of costs to providers and to patients, cost-effectiveness indices (effectiveness/cost ratios), and cost–benefit indices (benefit/cost ratios, net benefit [benefits minus costs). Graphs of individual- and group-level effectiveness x cost, and benefits x costs, will portray relationships between costs and effectiveness and between costs and benefits for the three conditions, in a manner that community representatives also should be able to understand and use.

Conclusions
Project ENHANCE is expected to generate novel findings to inform future hospital-based efforts to promote AUD treatment engagement among diverse patient populations, including those most impacted by AUD.
Clinical Trial Registration: Clinicaltrials.gov identifier: NCT05338151.
Reactive hypoglycemia in binge eating disorder, food addiction, and the comorbid phenotype: unravelling the metabolic drive to disordered eating behaviours
Authors: Rania Marianna , Caroleo Mariarita , Carbone Elvira Anna , Ricchio Marco , Pelle Maria Chiara , Zaffina Isabella , Condoleo Francesca , de Filippis Renato , Aloi Matteo , De Fazio Pasquale , Arturi Franco , Segura-Garcia Cristina 
Published: September 2023

Abstract
Background
Impaired metabolic response such as blood glucose fast fluctuations may be hypothesized in binge eating disorder (BED) and food addiction (FA) by virtue of the repetitive consumption of highly processed food. Conversely, rapid changes in plasma glucose (i.e., hypoglycemia) may trigger craving for the same food products. The investigation of early glycemic disturbances in BED and FA could enhance the understanding of the metabolic mechanisms involved in the maintenance of the disorders. Present study investigated hypoglycemia events during a 5-h-long oral glucose tolerance test (OGTT) in people with BED, FA, and the comorbid phenotype. Further, the association between the severity of eating psychopathology and the variability in hypoglycaemia events was explored.

Methods
Two-hundred participants with high weight and no diabetes completed the extended OGTT and were screened for BED, FA, BED-FA, or no-BED/FA. The four groups were compared in hypoglycemia events, OGTT-derived measures, and eating psychopathology. The association between predictors (eating psychopathology), confounders (demographics, metabolic features), and the outcomes (hypoglycemia, early/late hypoglycemia, severe hypoglycemia, reactive hypoglycemia) was examined through logistic regression.

Results
Hypoglycemia in general, and reactive hypoglycemia were highly frequent (79% and 28% of the sample, respectively). Hypoglycemia events (< 70 mg/dL) were equally experienced among groups, whilst severe hypoglycemia (< 54 mg/dL) was more frequent in BED at the late stage of OGTT (5 h; χ2 = 1.120, p = .011). The FA and BED groups exhibited significantly higher number of reactive hypoglycemia (χ2 = 13.898, p = .003), in different times by diagnosis (FA: 210′–240′; BED: at the 270′). FA severity was the only predictor of early and reactive hypoglycemia.

Conclusions
People with BED or FA are prone to experiencing reactive hypoglycemia; FA severity may predict early and symptomatic hypoglycemia events. This can further reinforce disordered eating behaviours by promoting addictive responses, both biologically and behaviourally. These results inform professionals dealing with eating disorders about the need to refer patients for metabolic evaluation. On the other hand, clinicians dealing with obesity should screen for and address BED and FA in patients seeking care for weight loss.
Impact of implant location on load distribution of implant-assisted removable partial dentures: a review of in vitro model and finite-element analysis studies
Authors: Ichikawa Hiromi , Yoda Nobuhiro , Ogawa Toru , Iwamoto Maya , Kawata Tetsuo , Egusa Hiroshi , Sasaki Keiichi 
Published: September 2023

Abstract
Background
Appropriate load distribution among the supporting elements is essential for the long-term success of implant-assisted removable partial dentures; however, there is little information available on load distribution.

Purpose
This study aimed to evaluate the effect of implant location on load distribution in implant-assisted removable partial dentures by reviewing in vitro models and finite-element analysis studies.

Materials and methods
English-language studies which examined the load distribution of implant-assisted removable partial dentures and were published between January 2001 and October 2022 were extracted from PubMed, ScienceDirect, and Scopus online databases, and manual searching. Two reviewers selected the articles based on the predetermined inclusion and exclusion criteria, followed by data extraction and analysis.

Results
Forty-seven studies were selected after evaluating the titles and abstracts of 264 articles; two were identified manually. After screening the text, 12 studies were included: six in vitro model experiments and six finite-element analysis studies. All included studies used a mandibular free-end missing model (Kennedy Class I or II). The influence of implant location on load distribution to the abutment tooth, implant, and mucosa under the denture base was summarized in three cases: implant at the premolar, first molar, and second molar region. Due to differences in the measurement method of load distribution and loading condition to the denture, the results differed among the studies.

Conclusions
The implant location in implant-assisted removable partial dentures can affect load distribution to the supporting elements, such as the abutment tooth, implant, and mucosa under the denture base.
Level and factors associated with compliance to iron-folic acid supplementation among pregnant women in rural Soro district, Hadiya Zone, Ethiopia: cross-sectional study
Authors: Arficho Tegegn Tadesse 
Published: September 2023

Abstract
Background
Despite the advantages of iron and folic acid supplementation, the compliance status among pregnant women for the supplements is very low in Ethiopia. However, the factors found to be associated with the compliance of iron and folic acid supplementation varies depending on geographical locations and socio-cultural characteristics within the country. Therefore, this study assessed the compliance to iron and folic acid supplements and its associated factors among pregnant women in the rural Soro district, Hadiya Zone, Southern Ethiopia.

Methods
Cross-sectional study design was applied to conduct the study. The total sample size was 274. This study was conducted from June 10 up to 20, 2018. Women who live in rural Soro district at least for 6months and gave live birth 12 months prior to the survey were included in the study. The study subjects were selected by applying the simple random sampling method. Independent variables with p-value less than or equal to 0.25 during bivariate analysis were candidate for multivariable analysis. Finally, during multivariable analysis the independent variables with P-value less than 0.05 were declared as factors significantly associated with compliance to iron-folic acid supplementation during pregnancy.

Results
Of the whole study participants only 51(18.8%) women had taken iron folic acid supplements for at least 90 days during their last pregnancy. Women who had frequent visits to health facilities for ante natal care were more likely to be compliant with iron-folic acid supplements than their counterparts [AOR(95%CI) = 4.50(1.18, 17.14)].

Conclusion
In this study, the higher proportion of pregnant women did not take adequate dose of iron and folic acid tablets during their last pregnancy. Women who had a frequent visit to health facilities for antenatal care were more likely to be compliant for iron folic acid supplements than their counterparts. Every effort should be made in the community and health facilities by concerned bodies working in the maternal health area to mobilize pregnant women to take the antenatal care for at least four times to achieve the minimum dose of iron and folic acid supplements.
Sample size determination for external pilot cluster randomised trials with binary feasibility outcomes: a tutorial
Authors: Hemming K. , Taljaard M. , Gkini E. , Bishop J. 
Published: September 2023

AbstractJustifying sample size for a pilot trial is a reporting requirement, but few pilot trials report a clear rationale for their chosen sample size. Unlike full-scale trials, pilot trials should not be designed to test effectiveness, and so, conventional sample size justification approaches do not apply. Rather, pilot trials typically specify a range of primary and secondary feasibility objectives. Often, these objectives relate to estimation of parameters that inform the sample size justification for the full-scale trial, many of which are binary. These binary outcomes are referred to as “feasibility outcomes” and include expected prevalence of the primary trial outcome, primary outcome availability, or recruitment or retention proportions.For pilot cluster trials, sample size calculations depend on the number of clusters, the cluster sizes, the anticipated intra-cluster correlation coefficient for the feasibility outcome and the anticipated proportion for that outcome. Of key importance is the intra-cluster correlation coefficient for the feasibility outcome. It has been suggested that correlations for feasibility outcomes are larger than for clinical outcomes measuring effectiveness. Yet, there is a dearth of information on realised values for these correlations.In this tutorial, we demonstrate how to justify sample size in external pilot cluster trials where the objective is to estimate a binary feasibility outcome. We provide sample size calculation formulae for a variety of scenarios, make available an R Shiny app for implementation, and compile a report of intra-cluster correlations for feasibility outcomes from a convenience sample. We demonstrate that unless correlations are very low, external pilot cluster trials can be made more efficient by including more clusters and fewer observations per cluster.
Is capital structure associated with corporate social responsibility?
Authors: Hsu Shu-Chen , Wu Kun-Tsung , Wang Qing , Chang Yuan 
Published: September 2023

AbstractBased on a total of 1,590 listed non-financial firms on the Taiwan Stock Exchange and the Taipei Exchanges covering the period of 2007 ~ 2020, this study examines whether a firm's capital structure is affected by its corporate social responsibility (CSR) performance. While existing research has explored the impact of a firm’s CSR performance on various financial and non-financial consequences, this study argues that firm engaging in CSR is putting greater emphasis on the financial and bankruptcy risks arising from the use of debt financing and to maintain firm’s sustainability, firm with better CSR performance tends to reduce the use of debt. Through descriptive statistics, correlation analysis and multiple regression estimation, principal outcome shows that firm with better CSR performance tends to use less debt financing and inter-temporally reduce the use of debt.
Responsible government and responsible business: the challenge of harnessing CSR in a new epoch
Authors: Taylor Ian 
Published: September 2023

AbstractMuch has been written of the implications for government policy on ‘responsible business’ but a comprehensive review of the subject is needed. This literature review will offer an assessment of varied insights to inform academics and practitioners on an important topic in need of scrutiny. The post-war consensus and strength of collective bargaining is waning in the Western world, and an inflection point may be nearing with a new way of working. Governments leveraging responsible business is among the options, but an understanding of the risks inherent in this option available to society is crucial. The world of business is in a new epoch of accepting social responsibility and, at the same time, a crisis of inequality means there is a need for every element of society to put their shoulder to the wheel. Businesses are an extremely powerful element in society, so how should governments harness that productivity for a social purpose? Should governments be encouraging responsible business to improve living standards and rebalance the inequity of incomes, or should political leaders be wary of engaging well-resourced businesses in areas that should be controlled from a democratic mandate? This article examines responsible business by providing comprehensive coverage of the literature in this deceptively mature subject area. Insights from secondary sources are analysed in relation to four key questions to reach an understanding of the risks inherent in crafting policy that expects more from business. The literature review concludes with a focus on the policy area of education, discussing how responsible business has been put into practice to resolve a market failure identified by J. K. Galbraith in the 1940s. Identifying areas such as this will maximise the opportunity of responsible business.
Understanding daytime functioning in insomnia: responder and correlation analyses in patients treated with daridorexant
Authors: Luyet Pierre-Philippe , Olivieri Antonio , Braunstein Guy 
Published: September 2023

Abstract
Background
Improving daytime functioning is a key treatment goal for patients with insomnia disorder. In a phase 3 study, using the Insomnia Daytime Symptoms and Impacts Questionnaire (IDSIQ), daridorexant 50 mg significantly improved daytime functioning in adults with insomnia, as well as sleep parameters. These data are further analyzed to evaluate the clinically meaningful changes in IDSIQ scores at weekly intervals and investigate the correlation between the effects of daridorexant on daytime functioning and on sleep quality and quantity.

Methods
Nine hundred thirty patients with insomnia randomized to daridorexant 25 mg (n = 310), 50 mg (n = 310) or placebo (n = 310) for 12 weeks were analyzed, with focus on daridorexant 50 mg and placebo. Patients recorded daily their daytime functioning using the IDSIQ and their self-reported total sleep time (sTST) and sleep quality using a sleep diary questionnaire; weekly mean changes from baseline were calculated. A clinically meaningful improvement (‘response’) at a given week was defined as a ≥ 20-point decrease in IDSIQ total score from baseline.

Results
Weekly responder rates increased over time in both groups but were consistently higher each week with daridorexant. Overall, 53% (n = 165/310) of patients in the daridorexant 50 mg group perceived a response for ≥ 1 week versus 41% in the placebo group (n = 126/310). This response, which could be achieved at any time during the 12 weeks of the study, was more often continuous on daridorexant and more often intermittent on placebo. Time-to-first response was significantly different between daridorexant and placebo (hazard ratio 1.55; 95% confidence intervals [CI] 1.22, 1.97; p = 0.0003) with shorter time observed in daridorexant. Patient perception of the response also lasted longer on daridorexant than placebo (mean number of continuous responder weeks; 9.2 vs. 7.9 respectively). A decrease in IDSIQ total score was correlated with an increase in sTST and sleep quality and a decrease in morning sleepiness, from Week 1 onwards.

Conclusion
Patients with insomnia are more likely to perceive a clinically meaningful improvement in their daytime functioning each week with daridorexant 50 mg than placebo. The response, which can fluctuate over time, is also perceived earlier and sustained for longer than placebo. The correlations between improved daytime functioning and improved sleep quantity and quality support the benefits of daridorexant on both the night and daytime symptoms in patients with insomnia disorder.

Trial registration
ClinicalTrials.gov: NCT03545191.