Miracle-dz/UniFAR-FTUs huggingface dataset:
The Most Common Chemical Replacements in Drug-Like Compounds

We have written a method that extracts one-to-one replacements of chemical groups in pairs of drug-like molecules with the same biological activity and counts the frequency of the replacements in a large collection of such molecules. There are two variations on the method that differ in their treatment of replacements in rings. This method is one possible approach to systematically identify candidate bioisosteres. Here we look at the MDDR database because it has a large diversity of drug-like compounds in a large number of therapeutic areas. The most frequent replacements in MDDR seem generally consistent with medicinal chemistry intuition about what chemical groups are equivalent or with groups that are easily converted by synthetic or metabolic pathways. This method can be applied to any set of molecules wherein the molecules can be paired by similar biological activity.
Impact of Competitive Strategy and Information Technology Maturity on Firms' Strategic Response to Globalization

Recently the globalization of competition has caused many firms in the financial services industry to integrate their information systems. Based on a selective review of literature from strategic and information management disciplines, a model is developed to study the firms' strategic response to Europe 1992 and Canada-U.S. Free Trade Agreements. According to a survey of 213 managers, this study finds that competitive strategy, information technology (IT) maturity and size influence firms' perceived increase in IT investment. Further, this study finds that the degree of IT integration within firms is a primary determinant of firms' willingness to use IT as part of their strategic response to globalization. It suggests that the new competitive strategies will be increasingly technology-based global initiatives that are affected by the firms' IT maturity.
Bottom-up childcare in a top-down welfare state: explaining cooperative organization among Swedish parents

ABSTRACT Almost all children in Sweden spend at least some part of their early childhood in organized childcare, primarily in the form of preschools. About 10% of all preschools in Sweden are parent cooperatives, which make the childcare area an anomaly in the Swedish welfare state; no other service area has such a significant proportion of cooperative service providers. The parent cooperatives are initiated by the parents themselves, they are social enterprises created from the bottom-up. Why do parents decide to start a parent cooperative preschool in a welfare state where childcare is considered a social right and a responsibility for the state? This article will explore several different motives for starting parent cooperatives in Sweden, with special attention to the role of the public sector and political decisions. The findings are based on an extensive empiric study performed between the years 2003 and 2007.
Easy Come, Easy Go: Capillary Forces Enable Rapid Refilling of Embolized Primary Xylem Vessels1[OPEN]

Physical properties of protoxylem promote rapid refilling of embolized vessels in two herbaceous species, with implications for vascular function of leaves and elongating stems and roots. Protoxylem plays an important role in the hydraulic function of vascular systems of both herbaceous and woody plants, but relatively little is known about the processes underlying the maintenance of protoxylem function in long-lived tissues. In this study, embolism repair was investigated in relation to xylem structure in two cushion plant species, Azorella macquariensis and Colobanthus muscoides, in which vascular water transport depends on protoxylem. Their protoxylem vessels consisted of a primary wall with helical thickenings that effectively formed a pit channel, with the primary wall being the pit channel membrane. Stem protoxylem was organized such that the pit channel membranes connected vessels with paratracheal parenchyma or other protoxylem vessels and were not exposed directly to air spaces. Embolism was experimentally induced in excised vascular tissue and detached shoots by exposing them briefly to air. When water was resupplied, embolized vessels refilled within tens of seconds (excised tissue) to a few minutes (detached shoots) with water sourced from either adjacent parenchyma or water-filled vessels. Refilling occurred in two phases: (1) water refilled xylem pit channels, simplifying bubble shape to a rod with two menisci; and (2) the bubble contracted as the resorption front advanced, dissolving air along the way. Physical properties of the protoxylem vessels (namely pit channel membrane porosity, hydrophilic walls, vessel dimensions, and helical thickenings) promoted rapid refilling of embolized conduits independent of root pressure. These results have implications for the maintenance of vascular function in both herbaceous and woody species, because protoxylem plays a major role in the hydraulic systems of leaves, elongating stems, and roots.
Evaluating and Comparing Text Clustering Results

Text clustering is a useful and inexpensive way to organize vast text repositories into meaningful topics categories. However, there is little consensus on which clustering techniques work best and in what circumstances because researchers do not use the same evaluation methodologies and document collections. Furthermore, text clustering offers a low cost alternative to supervised classification, which relies on expensive and difficult to handcraft labeled training data. However, there is no means to compare both approaches and decide which one would be best in a particular situation. In this paper, we propose and experiment with a framework that allows one to effectively compare text clustering results among themselves and with supervised text categorization.
Asymmetric signal leven distribution due to tropospheric scintillation

• A submitted manuscript is the version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version and the galley proof are versions of the publication after peer review. • The final published version features the final layout of the paper including the volume, issue and page numbers.
Symptoms of post-traumatic stress: Intrusion and avoidance 6 and 12 months after TBI

Primary objectives: (1) To examine survivors with traumatic brain injury (TBI) for symptoms of avoidance and intrusion, two dimensions of post-traumatic stress (PTS) at 6 and 12 months post-injury. (2) To identify risk factors associated with these symptoms. Research design: Prospective follow-up study. Methods and procedures: Georgia and North Carolina Model Brain Injury Systems participants (n = 198) with mild (19%), moderate (21%) and severe (60%) TBI were interviewed by telephone at 6 and 12 months post-injury. The Impact of Event Scale (IES) was used to identify intrusion and avoidance symptoms. Results: Symptoms consistent with severe PTS increased from 11% at 6 months to 16% 12 months post-injury (p < 0.003). African-Americans (p < 0.01) and women (p < 0.05) reported greater symptomatology at 12 months compared to their counterparts. TBI severity and memory of the event were not associated with PTS-like symptoms. Symptoms increased over time when examined by race, injury intent, gender and age (p < 0.05). Conclusions: Regardless of severity, survivors with TBI are at risk for developing symptoms consistent with PTS. Amnesia for the injury event was not protective against developing these symptoms. African-Americans appear to be at greatest risk.
The Prague Stroop Test: Normative standards in older Czech adults and discriminative validity for mild cognitive impairment in Parkinson’s disease

Objective. The aim of this study was to provide normative data for older and very old Czech adults on the Prague Stroop Test (PST) and to test its discriminative validity in individuals with Parkinson’s disease mild cognitive impairment (PD-MCI). Method. The construction of the PST was modeled after the Victoria Stroop Test. We examined 539 participants aged 60–96 that met strict inclusion criteria. After, we compared the PST scores for a group of 45 PD-MCI patients with a healthy adult sample (HAS) of 45 age- and education-matched individuals. Results. I. In the non-clinical sample, robust age- and education-related influences were observed on all PST scores. No gender effect was noted. II. For clinical cases, interference condition (PST–C) was able to discriminate between PD-MCI and HAS (all scores ps < .01). Area under the curve (AUC) was 77% when a screening cut-off of ≤ 27 s was used, showing sensitivity of 82% and specificity of 53%. A more conservative diagnostic cut-off of ≤ 33 s showed sensitivity of 60% and specificity of 80%. Discussion. The present study provides PST normative data for basic, interference, and error scores stratified by age (60–96 years). PST appears to be a helpful tool for the diagnostics of PD-MCI especially in research settings at Level II (Litvan et al., 2012) and for PD-MCI attention/working memory and executive function subtyping.
Promotion of tumor cell metastasis and vasculogenic mimicry by way of transcription coactivation by Bcl‐2 and Twist1: A study of hepatocellular carcinoma

The antiapoptotic protein Bcl‐2 plays multiple roles in apoptosis, immunity, and autophagy. Its expression in tumors correlates with tumor grade and malignancy. The recapitulation of the normal developmental process of epithelial‐mesenchymal transition (EMT) contributes to tumor cell plasticity. This process is also a characteristic of metastatic cells and vasculogenic mimicry. In the present study we report functional and structural interactions between Bcl‐2 and the EMT‐regulating transcription factor Twist1 and the relationship with metastasis and vascular mimicry. Bcl‐2 and Twist1 are coexpressed under hypoxia conditions. The Bcl‐2 can bind to Twist1 in vivo and in vitro. This interaction involves basic helix‐loop‐helix DNA binding domain within Twist1 and through two separate domains within Bcl‐2 protein. Formation of the Bcl‐2/Twist1 complex facilitates the nuclear transport of Twist1 and leads to transcriptional activation of wide ranges of genes that can increase the tumor cell plasticity, metastasis, and vasculogenic mimicry. Finally, nuclear expression of Bcl‐2 and Twist1 is correlated with poor survival of these patients in a cohort of 97 cases of human hepatocellular carcinoma. Conclusion: The results describe a novel function of Bcl‐2 in EMT induction, provide insight into tumor progression, and implicate the Bcl‐2/Twist1 complex as a potential target for developing chemotherapeutics. (HEPATOLOGY 2011;)
Systematic Structure-Activity Analysis of Microcin J25*

Microcin J25 (MccJ25) is a 21-residue plasmid-encoded ribosomally synthesized lariat-protoknot antibacterial peptide that targets bacterial RNA polymerase. MccJ25 consists of an 8-residue cycle followed by a 13-residue tail that loops back and threads through the cycle. We have performed systematic mutational scanning of MccJ25, constructing and analyzing more than 380 singly substituted derivatives of MccJ25. The results define residues important for production of MccJ25 (comprising synthesis of MccJ25 precursor, processing of MccJ25 precursor, export of mature MccJ25, and stability of mature MccJ25), inhibition of RNA polymerase, and inhibition of bacterial growth. The results show that only a small number of residues (three in the cycle and one in the threaded segment of the tail) are important for MccJ25 production. The results further show that only a small number of additional residues (two in the cycle and four in the threaded segment of the tail) are important for inhibition of transcription. The results open the way for design and construction of more potent MccJ25-based inhibitors of bacterial growth.
Acid Sphingomyelinase Is Indispensable for UV Light-induced Bax Conformational Change at the Mitochondrial Membrane*

Ultraviolet light-induced apoptosis can be caused by DNA damage but also involves immediate-early cell death cascades characteristic of death receptor signaling. Here we show that the UV light-induced apoptotic signaling pathway is unique, targeting Bax activation at the mitochondrial membrane independent of caspase-8 or cathepsin D activity. Cells deficient in acid sphingomyelinase (ASMase) do not show UV light-induced Bax activation, cytochrome c release, or apoptosis. In ASMase-deficient cells, the apoptotic UV light response is restored by stable or transient expression of human ASMase. Bax conformational change in ASMase-/- cells is also caused by synthetic C16-ceramide acting on intact cells or isolated mitochondria. The results suggest that UV light-triggered ASMase activation is essentially required for Bax conformational change leading to mitochondrial release of pro-apoptotic factors like cytochrome c and Smac.
Effects of Parental Alcoholism, Sense of Belonging, and Resilience on Depressive Symptoms: A Path Model

This paper explored the relationships between parental alcoholism, sense of belonging, resilience, and depressive symptoms among Koreans in the U.S. Data from 206 Koreans (Mean age = 28.4 years; 59.8% females) living in a Midwestern state were collected in 2009, using a web-based survey, which included Children of Alcoholic Screening Test, Sense of Belonging Instrument, Connor-Davidson Resilience Scale, and Beck Depression Inventory-II. Path analysis results revealed sense of belonging as the most powerful, and resilience as the second important factor, resisting depressive symptoms associated with parental alcoholism. Implications for practice and research and study limitations are discussed. The study's limitations are noted.
Epidemiology and antifungal susceptibilities of Candida spp. to six antifungal agents: results from a surveillance study on fungaemia in Germany from July 2004 to August 2005.

OBJECTIVES Data on fungal infections occurring in Germany are rare to date. The aim of the present study was to survey the epidemiological situation in Germany, to provide data on the susceptibility of the fungal isolates to antifungals. METHODS Five hundred and sixty-one Candida isolates were collected from primarily sterile sites of patients from July 2004 to August 2005 with the aid of a nationwide established laboratory network, MykolabNet-D. The MICs of amphotericin B, flucytosine, fluconazole, itraconazole, voriconazole and caspofungin were determined using the microdilution reference procedure M27-A2 of the CLSI. RESULTS Candida albicans was the most frequently isolated species (58.5%), followed by Candida glabrata (19.1%), Candida parapsilosis (8.0%) and Candida tropicalis (7.5%). In contrast, the isolation rate of Candida krusei (1.4%) was low. Candida kefyr appeared as a new pathogen in this profile. Amphotericin B revealed excellent activity, with only three resistant isolates (0.5%). A total of 25 isolates (4.5%) showed resistance against flucytosine. All 25 isolates were identified as C. tropicalis indicating a peculiarity within German isolates. The resistance rate of all tested isolates to fluconazole and to itraconazole was 3.7% and 17.6%, respectively. According to the provisional breakpoints, two isolates (0.4%) were tested as resistant to voriconazole. Caspofungin was active against the majority of isolates where an intrinsic resistance is unknown. CONCLUSIONS This latest German survey of isolates from patients with fungaemia demonstrates a favourable situation with respect to antifungal susceptibilities for the antifungal substances tested.
Assessment of emotional intelligence in a sample of prospective Secondary Education Teachers

Abstract In the past few years, skills related to emotional intelligence (EI) have acquired special relevance in the educational domain. This study assesses EI in a sample of 155 students of 5 different specialities of a Master’s degree in Teacher Training for Secondary Education. Data collection was conducted through the administration of the Trait Meta Mood Scale-24 (TMMS-24) and the Mayer, Salovey & Caruso Emotional Intelligence Test (MSCEIT). Results show adequate levels of EI, especially in the strategic area, as well as some speciality-based differences among students. There is a need to develop specific training geared towards the development of emotional skills in the Master’s in Secondary Education capacitation programmes according to the trainee’s background.
DETECTION OF CIRCULATING INTERCELLULAR ADHESION MOLECULE‐1 AFTER LIVER TRANSPLANTATION‐EVIDENCE OF LOCAL RELEASE WITHIN THE LIVER DURING GRAFT REJECTION

The adhesion molecule ICAM-1 mediates leucocyte adhesion to target structures and other immune cells by binding with the leucocyte adhesion receptors LFA-1 and MAC-1. During rejection of human liver transplants there is increased expression of ICAM-1 on target structures such as bile ducts and venous endothelium and also on lymphocytes infiltrating the graft. Recent reports suggest that a soluble, functionally active form of ICAM-1 designated circulating ICAM-1 (cICAM-1) is released by activated lymphocytes and might be an important mechanism for modulating lymphocyte adhesion and the inflammatory process. We detected cICAM-1 in bile and serum after liver transplantation using an enzyme-linked immunosorbent assay. Serum cICAM-1 was elevated early in the course of acute rejection and appeared at the same time as the soluble interleukin-2 receptor, a marker of lymphocyte activation. Serum levels, however, were not specific for rejection since they were also elevated in infective complications. In contradistinction, biliary levels of cIC AM-1 were only elevated in rejection and appeared to be due to local release/secretion within the liver. These data demonstrate that cICAM-1 is released within the liver during graft rejection, probably from activated lymphocytes, and support previous studies that suggested that factors in bile reflect immunological activity within the liver graft more closely than serum factors.
Human resource management from an Islamic perspective: a contemporary literature review

Purpose - The purpose of this paper is to present a concise overview of available research work on Islamic principles related to human resource management (HRM). Design/methodology/approach - With the purpose in view, an effort was made to collect books, journal articles and research papers. The selected works cover the period from 2003 to 2014. The reason behind selection of this period is the fact that during this time, an increased emphasis on religion, particularly Islam, has been felt the world over. The ideas and inferences out of those works have been compiled in a concise and ordered form. Compilation of ideas has been thematically arranged on the basis of different areas of HRM which led to the findings of the study. Findings - Business organizations in Islamic countries or those being managed by the Muslims generally claim to follow Islamic management principles. However, practical adherence to these principles varies in various shades depending on national and organizational culture. The reviewed literature covers the theory of HRM and identifies the Islamic principles related to it. Mostly, the researchers have elaborated the Islamic guidelines related to HRM; however, a few have also ventured to find out practical application of Islamic principles and their efficacy. Research limitations/implications - Books and articles included in this review do not present wholesome picture. Although random selection from various authors and journals neutralizes the limitation to some extent, a more comprehensive review may improve the findings. Originality/value - Religion has proven to be a driving force in the display of human commitment and devotion in various forms of competitions including war. Identification of the role of religion in business can open new vistas in HRM. The glimpses of the role of Islam in business, especially HRM, included in this review can have far reaching impact.
Sensemaking in a high-risk lifestyle: The relationship between work and family for public safety families

Sensemaking in a High-Risk Lifestyle: The Relationship Between Work and Family for Public Safety Families. (August 2010) Jaime Elizabeth Bochantin, B.A., DePaul University; M.A., DePaul University Chair of Advisory Committee: Dr. Katherine Miller Past research concerning work and family has largely been from traditional, white-collar settings and has only taken into consideration the perceptions of the employees' experiences with regard to the relationship between work and family. However, there is no doubt that employees' in non-traditional settings, particularly those employed in public safety professions (i.e. police and fire) experience the relationship between work and family differently than those in whitecollar settings, especially since they put their lives on the line daily for the protection and betterment of the community, society and even the world. In addition, the experiences and perceptions of work and family will undoubtedly be different for the family members (i.e. children and spouses) of those employed in such "life-threatening" professions. This study sought to understand how public safety employees, as well as their families, make sense out of the relationship between work and family by first examining what metaphors they employ to articulate the relationship between work and family. In addition, this study sought to examine if male versus female public safety employees experience the relationship
Demystifying Double Robustness: A Comparison of Alternative Strategies for Estimating a Population Mean from Incomplete Data

When outcomes are missing for reasons beyond an investigator's control, there are two different ways to adjust a parameter estimate for covariates that may be related both to the outcome and to missingness. One approach is to model the relationships between the covariates and the outcome and use those relationships to predict the missing values. Another is to model the probabilities of missingness given the covariates and incorporate them into a weighted or stratified estimate. Doubly robust (DR) procedures apply both types of model simultaneously and produce a consistent estimate of the parameter if either of the two models has been correctly specified. In this article, we show that DR estimates can be constructed in many ways. We compare the performance of various DR and non-DR estimates of a population mean in a simulated example where both models are incorrect but neither is grossly misspecified. Methods that use inverse-probabilities as weights, whether they are DR or not, are sensitive to misspecification of the propensity model when some estimated propensities are small. Many DR methods perform better than simple inverse-probability weighting. None of the DR methods we tried, however, improved upon the performance of simple regression-based prediction of the missing values. This study does not represent every missing-data problem that will arise in practice. But it does demonstrate that, in at least some settings, two wrong models are not better than one.