bluuebunny/crossref_metadata_2025_split huggingface dataset:
Ligand‐based Activity Cliff Prediction Models with Applicability Domain
Authors: Tamura Shunsuke , Miyao Tomoyuki , Funatsu Kimito 
Published: August 2020

AbstractActivity cliffs (ACs) are formed by pairs of structurally similar compounds with large differences in potency. Predicting ACs is of high interest in lead optimization for drug discovery. Previous AC prediction models that focused on matched molecular pair (MMP) cliffs produced adequate performances. However, the extrapolation ability of these models is unclear because the main scaffold for MMPs, the core structure, could exist in both training and test data sets. Also, representation of MMPs did not consider the attachment points where the core and R‐group substituents are connected. In this study, we aimed to improve a ligand‐based AC prediction method using molecular fingerprints. We incorporated applicability domain, which was defined using R‐path fingerprints to consider the local environment around an attachment point. Rigorous evaluation of the extrapolation ability of AC prediction models showed that MMP‐cliffs were accurately predicted for nine biological targets. Furthermore, incorporation of training MMPs with cores distinct from those of test MMPs improved the predictability compared with using training MMPs with only similar cores.
BANΔIT: B’‐Factor Analysis for Drug Design and Structural Biology
Authors: Barthels Fabian , Schirmeister Tanja , Kersten Christian 
Published: August 2020

AbstractThe analysis of B‐factor profiles from X‐ray protein structures can be utilized for structure‐based drug design since protein mobility changes have been associated with the quality of protein‐ligand interactions. With the BANΔIT (B’‐factor analysis and ΔB’ interpretation toolkit), we have developed a JavaScript‐based browser application that provides a graphical user interface for the normalization and analysis of B’‐factor profiles. To emphasize the usability for rational drug design applications, we have analyzed a selection of crystallographic protein‐ligand complexes and have given exemplary conclusions for further drug optimization including the development of a B’‐factor‐supported pharmacophore model for SARS CoV‐2 main protease inhibitors. BANΔIT is available online at https://bandit.uni‐mainz.de. The source code can be downloaded from https://github.com/FBarthels/BANDIT.
Dynamic‐shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket
Authors: Lombino Jessica , Gulotta Maria Rita , De Simone Giada , Mekni Nedra , De Rosa Maria , Carbone Daniela , Parrino Barbara , Cascioferro Stella Maria , Diana Patrizia , Padova Alessandro , Perricone Ugo 
Published: August 2020

AbstractAbstract: The Polycomb Repressive complex 2 (PRC2) maintains a repressive chromatin state and silences many genes, acting as methylase on histone tails. This enzyme was found overexpressed in many types of cancer. In this work, we have set up a Computer‐Aided Drug Design approach based on the allosteric modulation of PRC2. In order to minimize the possible bias derived from using a single set of coordinates within the protein‐ligand complex, a dynamic workflow was developed. In details, molecular dynamic was used as tool to identify the most significant ligand‐protein interactions from several crystallized protein structures. The identified features were used for the creation of dynamic pharmacophore models and docking grid constraints for the design of new PRC2 allosteric modulators. Our protocol was retrospectively validated using a dataset of active and inactive compounds, and the results were compared to the classic approaches, through ROC curves and enrichment factor. Our approach suggested some important interaction features to be adopted for virtual screening performance improvement.
Design and characterization of a W‐band wide‐beam horn for radio holography
Authors: Zhang Xiaoling , Lou Zheng , Zuo Yingxi , Kang Haoran , Wang Yu 
Published: August 2020

AbstractA W‐band wide‐beam horn suitable for prime‐focus feed is described in this paper. It was designed to provide better illuminations for outer panels of larger reflector antennas and to improve performance of radio holography systems. Much effort has been spent on precise characterization of the amplitude and phase patterns of the wide beam horn which has a direct impact on the measurement accuracy of the radio holography. A far‐field measurement setup with the correction of phase errors due to cable flexing has been developed. Good beam pattern agreement has been achieved between simulation and measurement.
Asymptotics of the eigenvalues for exponentially parameterized pentadiagonal matrices
Authors: Tavakolipour Hanieh , Shakeri Fatemeh 
Published: August 2020

SummaryLet P(t) be an n × n (complex) exponentially parameterized pentadiagonal matrix. In this article, using a theorem of Akian, Bapat, and Gaubert, we present explicit formulas for asymptotics of the moduli of the eigenvalues of P(t) as t → ∞. Our approach is based on exploiting the relation with tropical algebra and the weighted digraphs of matrices. We prove that this asymptotics tends to a unique limit or two limits. Also, for n − 2 largest magnitude eigenvalues of P(t) we compute the asymptotics as n → ∞, in addition to t. When P(t) is also symmetric, these formulas allow us to compute the asymptotics of the 2‐norm condition number. The number of arithmetic operations involved, does not depend on n. We illustrate our results by some numerical tests.
Personalised ecology and detection functions
Authors: Gaston Kevin J. 
Published: August 2020

Abstract

Direct interactions with nature are important for people's health, well‐being and support for pro‐nature policies. There is an urgent need better to understand the structure and dynamics of these interactions, and how they differ among individual people, human populations and the communities to which they belong.

The determinants of these interactions have two components. First are the factors that influence whether someone undertakes actions that may lead to interactions with nature (e.g. looking through a window, going for a walk, travelling to the countryside). These factors have attracted significant attention. Second are the factors that influence what nature interactions are obtained when someone is present in a situation in which these could occur. These have received little explicit attention.

One way of formalizing understanding, and identifying gaps in knowledge, of the second group of factors is to consider human–nature interactions in terms of detection functions. Rather than using such functions for the estimation of species abundances, the purpose for which they were originally developed, they can be reorganized as descriptors of influences on people's nature interactions.

This paper considers how the different variables contained within detection functions influence human–nature interactions, and in particular how the number of nature interactions a person has in a given place and time is shaped both by clearly ‘nature’‐associated variables, such as the number of organisms present, and also by variables that are strongly influenced by characteristics of the observer, such as how they use or explore an area and their personal nature detection abilities.

Many issues explored in the context of human–nature interactions are then seen to concern these component variables of detection functions, and approaches to improving the frequency of interactions seen, in effect, to be targeted at affecting change in different ones of these variables.

A free Plain Language Summary can be found within the Supporting Information of this article.
Influence of subliminal stimuli on interpersonal trust: A possible mechanism
Authors: Cai Jie , Zhang Jingyu , Sun Xianghong 
Published: August 2020

AbstractThe present study aims to investigate whether subliminal stimuli can influence interpersonal trust and to explore the mediating mechanisms. Participants were required to do a lexical decision task while the “trust” or “suspicion” Chinese words were embedded as the subliminal stimuli. Afterward, they played a trust game and reported person and situation perception. Results indicate that compared with exposure to “suspicion” subliminal stimuli, exposure to “trust” subliminal stimuli significantly improved interpersonal trust. Furthermore, person perception mediated the influence of subliminal stimuli on interpersonal trust, but situation perception did not. The results suggest that subliminal priming techniques can influence interpersonal trust, and such impact is mediated by person perception.
Efficient Cellular Internalization and Transport of Bowl‐Shaped Polydopamine Particles
Authors: Acter Shahinur , Vidallon Mark Louis P. , Crawford Simon , Tabor Rico F. , Teo Boon Mian 
Published: August 2020

AbstractIn drug delivery applications, particle‐based systems have been used widely due to their physicochemical properties such as size, shape, and surface charge to achieve desirable properties in intracellular environments. The way in which nanoparticles enter a biological cell is an important factor in determining their efficacy as drug carriers, their biodistribution, and toxicity. Most research thus far has focused on the comparison of spherical and rod‐like particles on cellular internalization and transport. Here, the synthesis of bowl‐shaped polydopamine (PDA) mesoporous nanoparticles with an average diameter of 200 nm and well‐controlled radially oriented mesochannels are reported. By incubating bowl‐shaped PDA nanoparticles and spherical nanoparticles with HeLa cells, their internalization behaviors are investigated using a suite of characterization techniques. Extensive experimental results demonstrate that bowl‐shaped PDA nanoparticles adhere to the cell more efficiently and a faster rate of cellular uptake of bowl‐shaped nanoparticles compared to their spherical counterparts. Overall, the cellular internalization behavior of particles is shape‐dependent, and such information is crucial in designing nanoparticles for biomedical applications.
Physical activity in children and adolescents with cystic fibrosis: A systematic review and meta‐analysis
Authors: Puppo Homero , Torres‐Castro Rodrigo , Vasconcello‐Castillo Luis , Acosta‐Dighero Roberto , Sepúlveda‐Cáceres Nicolás , Quiroga‐Marabolí Pablo , Romero Juan Eduardo , Vilaró Jordi 
Published: August 2020

AbstractBackgroundExercise and physical activity (PA) are essential components of the care of cystic fibrosis (CF) patients. Lower PA levels have been associated with worse pulmonary function, aerobic fitness, glycemic control, and bone mineral density. Most people with CF do not engage in the recommended amounts of PA.ObjectiveTo determine the level of PA in children and adolescents with CF.MethodsA systematic review with meta‐analysis was conducted without language restrictions in five databases. Were included studies that analyzed PA measured by objective and subjective instruments in children and adolescents with CF. Two independent reviewers analyzed the studies, extracted the data, and assessed the quality of evidence. The risk of bias of the included studies was assessed with the National Heart, Lung, and Blood Institute's risk‐of‐bias tool.ResultsOf the 1535 reports returned by the initial search, 20 articles reporting on 785 patients were included in the data synthesis. The forest plot showed that the CF group had a similar moderate‐to‐vigorous PA (MVPA) (mean difference, −7.79; 95% CI −15.65 to 0.08 min/d; P = .05) and sedentary time (mean difference, −50.81; 95%CI, −109.96 to 8.35 min/d; P = .09) to the control group.ConclusionChildren and adolescents with CF have a similar MVPA and sedentary time compared to controls. There are many options, subjective and objective, for assessing PA in this population. Optimal tool selection should guarantee more valid results.
Understanding the uniqueness of the stepwise [4 + 1] cycloaddition reaction between conjugated nitroalkenes and electrophilic carbene systems with a molecular electron density theory perspective
Authors: Kącka‐Zych Agnieszka 
Published: August 2020

AbstractThe [4 + 1] cycloaddition (41CA) and [2 + 1] cycloaddition (21CA) reactions of the α‐halogeno‐nitroalkenes with carbene have been studied using the molecular electron density theory through density functional theory calculations at the MPWB1K(PCM)/6‐311G(d,p) computational level. The 41CA reaction take place through a polar two‐step mechanism involving the formation of a zwitterionic intermediate. The competitive 21CA reaction path proceeds according to nonconcerted two‐stage one‐step. Bonding evolution theory analysis of 41CA reaction allows the distinguishing of four groups along the reaction path. The reaction begins with rupture of the CC double bond of the alkene moiety and formation of the pseudoradical center. Formation of the OC and CC new single bonds begins in subsequent phases. In the last stage of the 41CA reaction path, we observed the formation of an NC new double bond. In the case of 21CA reaction path, we observed the successive rupture of the CC double bond of the alkene moiety, formation of CC new single bond and pseudoradical center, and creation of a second CC single bond.
Complexity analysis for recent ALOHA random access techniques in satellite communications
Authors: Zamoum Selma , Lacan Jérôme , Boucheret Marie‐Laure , Dupe Jean‐Baptiste , Gineste Mathieu 
Published: August 2020

SummaryIn this paper, we study the the complexity of packet localization at reception, for recent synchronous Random Access (RA) techniques based on the protocol ALOHA for satellite communications. The promising CRDSA (Contention Resolution Diversity Slotted ALOHA) offers better throughput, in comparison to the traditional slotted ALOHA protocols, thanks to the use of Successive Interference Cancellation (SIC) along with multireplica transmission. MARSALA (Multi‐replicA decoding using corRelation baSed locALizAtion) is one of the many variants and enhancement schemes of CRDSA that have been proposed in the literature. It is applied to CRDSA each time a decoding deadlock situation is reached (when no packets can be retrieved by CRDSA). MARSALA first localizes the replicas of collided packets on a chosen reference time slot using correlations. Then it performs coherent signal combination of packet replicas prior to decoding. However, despite the good performance offered by MARSALA, its localization process adds a significant complexity to the receiver in terms of correlation operations. R‐SPOTiT (Random Shared POsition Technique for Interfered random Transmissions) mitigates this complexity by introducing a shared information between the receiver and each of the transmitters, about all potential packets' locations on the frame, without any additional signaling overhead. We focus in this paper on the analysis of the total number of correlations which are needed to localize packets' replicas for both MARSALA and R‐SPOTiT, with a single or with multiple Gold preambles. This should include preamble detection operations that are performed at CRDSA with a coarse and fine tracking. The results show that the most suitable system to use is the multi‐preamble R‐SPOTiT with two preambles.
Donor genetic backgrounds contribute to the functional heterogeneity of stem cells and clinical outcomes
Authors: Wang Ting , Zhang Juan , Liao Jinqi , Zhang Fan , Zhou Guangqian 
Published: August 2020

Abstract
Stable and sustainable stem cell sources for stem cell-based therapies are scarce and a key bottleneck for clinical applications. The regenerative potential of stem cells is usually attributed to several allogeneic or even autologous donor-related factors. Genetic background and epigenetic variations in different individuals may significantly affect the functional heterogeneity of stem cells. Particularly, single-nucleotide polymorphisms (SNPs) have been implicated in diseases with monogenetic or multifactorial and complex genetic etiologies. However, the possible effects of individual SNPs on donor stem cells remain far from fully elucidated. In this Perspective, we will discuss the roles played by donor genetic traits in the functional heterogeneity of induced pluripotent stem cells, mesenchymal stem cells, and hematopoietic stem cells and their implications for regenerative medicine and therapy.

Significance statement In the past decades, thousands of genetic variations termed single-nucleotide polymorphisms (SNPs) have been identified, many of which are likely associated with complex human diseases that were previously hypothesized to have other unique genetic drivers. Genetic studies are rapidly being extended to stem cell research and regenerative medicine models. Considering the impact of SNPs in the etiology of diseases, it is reasonable to consider that stem cells carrying disease-associated SNPs should not be transplanted onto the recipients with the same disease.
Competition between branded and nonbranded firms and its impact on welfare
Authors: Pan Cong 
Published: August 2020

AbstractWe examine a quantity competition among branded and nonbranded firms. The market comprises two consumer segments: one purchases only branded products (the high‐end market), while the other segment's consumers purchase less expensive products (the low‐end market). When branded firms take actions sequentially, we show that the branded leader has an incentive to restrict its quantity to avoid entering the low‐end market. As the follower recognizes this incentive, it can restrict the leader by implementing a quantity constraint, which is affected by the number of nonbranded firms. We find that both the branded leader and follower could benefit from the nonbranded firms and that the leader prefers to have more nonbranded firms in the market than the follower does. Furthermore, we show that the free entry of nonbranded firms could negatively affect total surplus as well as consumer surplus even without any costs, because of the premium pricing of branded products.
Whole transcriptome in silico screening implicates cardiovascular and infectious disease in the mechanism of action underlying atypical antipsychotic side effects
Authors: Malekizadeh Yasaman , Williams Gareth , Kelson Mark , Whitfield David , Mill Jonathan , Collier David A. , Ballard Clive , Jeffries Aaron R. , Creese Byron 
Published: August 2020

AbstractBackgroundStroke/thromboembolic events, infections, and death are all significantly increased by antipsychotics in dementia but little is known about why they can be harmful. Using a novel application of a drug repurposing paradigm, we aimed to identify potential mechanisms underlying adverse events.MethodsWhole transcriptome signatures were generated for SH‐SY5Y cells treated with amisulpride, risperidone, and volinanserin using RNA sequencing. Bioinformatic analysis was performed that scored the association between antipsychotic signatures and expression data from 415,252 samples in the National Center for Biotechnology Information Gene Expression Omnibus (NCBI GEO) repository.ResultsAtherosclerosis, venous thromboembolism, and influenza NCBI GEO‐derived samples scored positively against antipsychotic signatures. Pathways enriched in antipsychotic signatures were linked to the cardiovascular and immune systems (eg, brain derived neurotrophic factor [BDNF], platelet derived growth factor receptor [PDGFR]‐beta, tumor necrosis factor [TNF], transforming growth factor [TGF]‐beta, selenoamino acid metabolism, and influenza infection).ConclusionsThese findings for the first time mechanistically link antipsychotics to specific cardiovascular and infectious diseases which are known side effects of their use in dementia, providing new information to explain related adverse events.
Followership Education for Postsecondary Students
Authors: Jenkins Daniel M. , Spranger Angela N. 
Published: August 2020

AbstractMany universities offer one or more courses on leadership that include followership as a topic. A few have offered a complete course on followership. However, there is little information on postsecondary followership training. This chapter explores the unique issues of introducing followership to students, many of whom have been told their entire lives that leadership is everything. This chapter highlights followership courses and programs at institutions that offer them, and explores the delivery of current practices, with suggestions for increasing efficacy.
Using Storytelling to Teach Effective Followership
Authors: Underkofler Michael , Rossi Stephanie , Korbal Edward 
Published: August 2020

AbstractThis chapter examines the craft of storytelling for the purpose of developing followers and exploring leader‐follower transitions, while offering storytelling methods, classroom activities, and critical components of crafting a story. Through stories about the American Civil Rights icon, Mrs. Rosa Parks, and an unfamiliar Civil Rights activist, Sister Madeline Dorsey, a humble leader turned effective follower, it is possible to more easily appreciate the reflexive transition of follower to leader and leader to follower.
Leader–Follower Synergies: Lessons From Nelson and His Captains
Authors: Pascoe Bruce 
Published: August 2020

AbstractLord Nelson was a master of leading fleets into battle. He was also a master of leading people, instinctively understanding the value of both leadership and followership. This chapter explores the leadership behaviors Nelson used to create a powerful leader/follower synergy between him and his captains, and introduces a model based on these behaviors. While the situations presented in this chapter are military, the focus is on behavioral lessons that can be taught to students and applied in a broad range of organizational settings.
Offene und endovaskuläre Versorgung des infrarenalen vs. juxtarenalen Bauchaortenaneurysmas
Authors: Schmitz-Rixen T. , Steffen M. , Böckler D. , Grundmann R. T. 
Published: August 2020

Zusammenfassung
Hintergrund und Zielsetzung
Die vorliegende Untersuchung geht der Frage nach, wie sich die perioperativen Ergebnisse bei elektiver Versorgung juxtarenaler abdomineller Aortenaneurysmen (AAA) von denen bei Versorgung infrarenaler AAA unterscheiden.

Material und Methoden
Datenbasis ist das AAA-Register des Deutschen Instituts für Gefäßmedizinische Gesundheitsforschung (DIGG) der Deutschen Gesellschaft für Gefäßchirurgie und Gefäßmedizin (DGG) der Jahre 2013–2017 mit insgesamt 18.629 Patienten, 17.026 (91,4 %) mit infrarenalem und 1603 (8,6 %) mit juxtarenalem AAA. Bei den infrarenalen AAA wurden 80,5 % (n = 13.707) endovaskulär (EVAR) und 3319 (19,5 %) offen (OAR) versorgt, bei den juxtarenalen waren es 786 Patienten mit EVAR (49,0 %) und 817 (51,0 %) mit OAR.

Ergebnisse
Sowohl bei OAR als auch bei EVAR waren Patienten mit juxtarenalen AAA in ihren Ausgangsbedingungen nicht mit Patienten mit infrarenalen AAA vergleichbar. Der Frauenanteil war bei juxtarenalen AAA signifikant höher (bei EVAR 16,9 % vs. 13,1 %, bei OAR 18,6 % vs. 16,0 %) und der Aneurysmadurchmesser war signifikant größer (bei EVAR 57,8 vs. 54,3 mm, bei OAR 59,0 vs. 56,3 mm). Patienten mit juxtarenalem AAA zeigten signifikant häufiger als Patienten mit infrarenalem AAA bereits präoperativ eine eingeschränkte Nierenfunktion (12,5 % vs. 9,7 % bei EVAR, 14,4 % vs. 9,4 % bei OAR). Die Klinikletalität betrug bei EVAR 1,0 % (infrarenale AAA) vs. 5,7 % (juxtarenale AAA) (p = 0,000), bei OAR 4,2 % (infrarenale AAA) vs. 7,7 % (juxtarenale AAA) (p = 0,000). Zu einer postoperativen Verschlechterung der Nierenfunktion kam es bei EVAR in 2,0 % der Fälle mit infrarenalen AAA vs. 12,2 % bei juxtarenalen AAA (p = 0,000), bei OAR in 7,9 % vs. 19,5 % (p = 0,000).

Schlussfolgerungen
Im vorliegenden Krankengut waren die Raten an postoperativen Komplikationen sowie die postoperative Sterblichkeit bei Versorgung juxtarenaler AAA signifikant höher als bei Versorgung infrarenaler AAA, das galt sowohl für EVAR als auch für OAR. Inwieweit dies an den ungünstigeren Ausgangsbedingungen bei Patienten mit juxtarenalen AAA lag und welche Rolle die gewählte Operationstechnik dabei spielte, sollte in weiteren Erhebungen überprüft werden.