Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure‐Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics

Structure‐based virtual screening using a D2 receptor homology model was performed to identify dopamine D2 receptor ligands as potential antipsychotics. From screening a library of 6.5 million compounds, 21 were selected and were subjected to experimental validation. From these 21 compounds tested, ten D2 ligands were identified (47.6 % success rate, among them D2 receptor antagonists, as expected) that have additional affinity for other receptors tested, in particular 5‐HT2A receptors. The affinity (Ki values) of the compounds ranged from 58 nm to about 24 μm. Similarity and fragment analysis indicated a significant degree of structural novelty among the identified compounds. We found one D2 receptor antagonist that did not have a protonatable nitrogen atom, which is a key structural element of the classical D2 pharmacophore model necessary for interaction with the conserved Asp(3.32) residue. This compound exhibited greater than 20‐fold binding selectivity for the D2 receptor over the D3 receptor. We provide additional evidence that the amide hydrogen atom of this compound forms a hydrogen bond with Asp(3.32), as determined by tests of its derivatives that cannot maintain this interaction.
Draft Genome Sequences of Vancomycin-Susceptible Staphylococcus aureus Related to Heterogeneous Vancomycin-Intermediate S. aureus

ABSTRACT We report the draft genome sequences of three vancomycin-susceptible methicillin-resistant Staphylococcus aureus strains. S. aureus strain MV8 is a sequence type 8 (ST-8) staphylococcal cassette chromosome mec element type IV (SCCmec IV) derivative, while the other two strains (S. aureus MM25 and MM61) are ST-5 SCCmec II strains. MM61 is also closely related to the heterogeneous vancomycin-intermediate S. aureus strain MM66.
Catchment classification: Empirical analysis of hydrologic similarity based on catchment function in the eastern USA

Hydrologic similarity between catchments, derived from similarity in how catchments respond to precipitation input, is the basis for catchment classification, for transferability of information, for generalization of our hydrologic understanding and also for understanding the potential impacts of environmental change. An important question in this context is, how far can widely available hydrologic information (precipitation-temperature-streamflow data and generally available physical descriptors) be used to create a first order grouping of hydrologically similar catchments? We utilize a heterogeneous dataset of 280 catchments located in the Eastern US to understand hydrologic similarity in a 6-dimensional signature space across a region with strong environmental gradients. Signatures are defined as hydrologic response characteristics that provide insight into the hydrologic function of catchments. A Bayesian clustering scheme is used to separate the catchments into 9 homogeneous classes, which enable us to interpret hydrologic similarity with respect to similarity in climatic and landscape attributes across this region. We finally derive several hypotheses regarding controls on individual signatures from the analysis performed here.
IntelliAV: Building an Effective On-Device Android Malware Detector

The importance of employing machine learning for malware detection has become explicit to the security community. Several anti-malware vendors have claimed and advertised the application of machine learning in their products in which the inference phase is performed on servers and high-performance machines, but the feasibility of such approaches on mobile devices with limited computational resources has not yet been assessed by the research community, vendors still being skeptical. In this paper, we aim to show the practicality of devising a learning-based anti-malware on Android mobile devices, first. Furthermore, we aim to demonstrate the significance of such a tool to cease new and evasive malware that can not easily be caught by signature-based or offline learning-based security tools. To this end, we first propose the extraction of a set of lightweight yet powerful features from Android applications. Then, we embed these features in a vector space to build an effective as well as efficient model. Hence, the model can perform the inference on the device for detecting potentially harmful applications. We show that without resorting to any signatures and relying only on a training phase involving a reasonable set of samples, the proposed system, named IntelliAV, provides more satisfying performances than the popular major anti-malware products. Moreover, we evaluate the robustness of IntelliAV against common obfuscation techniques where most of the anti-malware solutions get affected.
HIV‐specific cytotoxic T‐lymphocyte activity in immunologically normal HIV‐infected persons

Background:CD8+ T-cell counts usually increase soon after infection with HIV, whereas CD4+ cell counts decrease. The result of these changes in T-cell subpopulation subsets in most HIV-infected subjects is inversion of the CD4 : CD8 ratio from greater than 1.0 typical of uninfected persons to less than 1.0 after infection. Subjects:Six HIV-infected individuals were identified in whom the CD4 : CD8 ratio remained normal throughout follow-up (4.0–11.25 years). They all maintained levels of CD4+ cells above 500 × 106/l and had never received antiretroviral therapy. Because HIV-specific cytotoxic T lymphocytes (CTL) have been implicated in control of HIV during the asymptomatic phase of disease, we screened these individuals for the presence of HIV-specific CTL activity. Methods:CTL activity was assessed in freshly isolated peripheral blood mononuclear cells (PBMC) and in phytohaemagglutinin-stimulated interleukin-2 expanded cell lines established from PBMC. Cytotoxicity to HIV-1 env, gag, pol and nef gene products was surveyed in a 4 h 51Cr-release assay using autologous Epstein-Barr virus (EBV) transformed B cells infected with vaccinia constructs expressing each of these HIV genes. The immunodominant CTL epitope and MHC class I antigen restriction specificity of HIV-specific CTL was mapped when present. Plasma viral load was assessed by branched DNA assay. Attempts were made to isolate virus from these individuals by the PBMC coculture assay. Results:None of the six immunologically normal HIV-infected (INHI) subjects exhibited direct HIV-specific CTL activity in their freshly isolated PBMC compared with 16 (47%) out of 34 HIV disease progressors (P = 0.03, χ2 test) and one out of 10 seronegative subjects. Three of the six INHI subjects had detectable memory HIV-specific precursor CTL (pCTL) activity in in vitro-activated T-cell lines compared with 25 (73.5%) out of 34 HIV-1 disease progressors and in none out of 10 seronegative individuals. All three INHI subjects had Gag-specific pCTL, and none had reverse transcriptase-specific pCTL. Plasma HIV viraemia in all six INHI subjects was below the level of detection by branched DNA assay (< 500 copies/ml). Virus could not be isolated from four of these individuals despite multiple attempts to do so by PBMC coculture assays. Conclusions:Direct HIV-specific CTL activity mediated by activated circulating PBMC was undetectable in six INHI individuals under conditions where it is frequently observed in HIV disease progressors. Despite the absence of cells activated for killing HIV-infected targets in the circulation of these individuals, they appeared able to control their HIV infection by maintaining normal levels of CD4 and CD8 cells and low viral load.
Bronchial Challenge With Tri a 14 as an Alternative Diagnostic Test for Baker's Asthma.

BACKGROUND Baker's asthma (BA) is the most prevalent occupational respiratory disease in developed countries. It is caused by inhalation of wheat dust in the working environment and affects 1%-10% of workers in the baking industry. Diagnosis of BA is based on bronchial challenge with wheat, a technique that carries a high risk for patients. The wheat lipid transfer protein Tri a 14 is a major allergen in BA. OBJECTIVE The aim of our study was to characterize Tri a 14 as a marker of BA in order to prevent patients from having to undergo bronchial challenge with wheat. METHODS The study population comprised 55 patients selected at the Rio Hortega Hospital, Valladolid, Spain. Patients with BA were diagnosed using a skin prick test (SPT) with wheat and Tri a 14 and bronchial challenge test (BCT) with wheat. Patients with food allergy had a clear clinical history of allergy to peach confirmed by positive SPT to peach extract and Pru p 3. RESULTS All patients in the BA group had a positive SPT result with wheat (100%), and most had positive results with Tri a 14 (95%). A positive BCT result with Tri a 14 was also observed in 22 of 27 of the patients with BA (82%). The response to Tri a 14 was specifically associated with BA. CONCLUSION Tri a 14 is a good marker of BA and can be used in SPT and BCT as an alternative diagnostic method, thus avoiding bronchial challenge with wheat and reducing the risk associated with this technique.
An onboard ATM switching fabric based on Adaptive Ant Colony Algorithm

In this paper, based on adaptive ant colony algorithm, we propose an onboard ATM switching fabric in satellite ATM system. We introduce an improved Benes network based on ants flooding mechanism and adaptive dynamic routing mechanism to solve bandwidth-limited and delay-bounded problems in satellite communication network. Compared with traditional self-routing Benes network, better performances of proposed onboard ATM switching fabric are achieved.
A rule discovery algorithm appropriate for electrocardiograph signals

In this paper the problem of discovering rules, which are associations among patterns in the same time series, is considered. A novel algorithm, namely rule discovery algorithm (RDA), appropriate for periodic time series data, like electrocardiograms (ECGs) can be considered, is proposed. The first phase of the algorithm aims to break the sequence (i.e. an ECG) into overlapping, reconfigured length subsequences according to the sampling frequency and the types of ECG abnormalities to be studied. The Pearson correlation coefficient was chosen as the categorization metric, which is independent of the base line shifts and the amplitude scales. At the following phase the categorized sequence was scanned, so the most efficient rules would be mined. The format of those rules is "IF A occurs THEN B occurs WITHIN time T", where A and B are categorized subsequences and T the time duration between A and B. RDA was evaluated on 60 congestive heart failure patients1 ECGs from a home care monitoring database. The mined rules are complementary to the ECGs' plots allowing the physician to test various hypotheses and discover hidden knowledge.
The Attributable Mortality and Length of Stay of Trauma-Related Complications: A Matched Cohort Study

Objective:To determine the attributable mortality (AM) and excess length of stay because of complications or complication groupings in the National Trauma Data Bank. Summary Background Data:Resources devoted to performance improvement activities should focus on complications that significantly impact mortality and length of stay. To determine which post-traumatic complications impact these outcomes, we conducted a matched cohort study. AM is the proportion of all deaths that can be prevented if the complication did not occur. Methods:We identified severely injured patients (Injury Severity Score, ≥9) at centers that contribute complications to the National Trauma Data Bank. To estimate the AM, a patient with a specific complication was matched to 5 patients without the complication. Matching was based on demographics and injury characteristics. Residual confounding was addressed through a logistic regression model. To estimate excess length of stay, matching covariates were identified through a Poisson regression model. Each case was required to match the control on all variables, and one control was selected per case. Results:Of the 94,795 patients who met the inclusion criteria, 3153 died. The overall mortality rate was 3.33%, and 10,478 (11.1%) patients developed at least 1 complication. Four complication groupings (cardiovascular, acute respiratory distress syndrome, renal failure, and sepsis) were associated with significant AM. Infectious complications (surgical infections, sepsis, and pneumonia) were associated with the greatest excess length of stay. Conclusions:This study used AM and excess length of stay to identify trauma-related complications for external benchmarking. Guideline development and performance improvement activities need to be focused on these complications to significantly reduce the probability of poor outcomes following injury.
Structured Rationales for non-Arrest: Police Stereotypes of the Domestic Disturbance

The study of stereotypes held by municipal police officers has taken an overly narrow tack. The tendency has been to examine the preconceptions police hold about citizens on the basis of particular citizen traits (e.g., age and ethnicity) and to inquire how these preconceptions might prejudice the officer's decision to arrest. This study examines qualitative data derivedfrom the participant observation of a municipalpolice department. The officer's beliefs about the domestic disturbance are examined. Officers were found to harborfairly complex patterns ofpreconceptions, i.e., stereotypes, about the domestic disturbance. Officers were found to categorize citizens not in terms of their abstract traits but rather in terms of the practical implications of the citizen's perceived character. Officers categorized the citizens in the domestic disturbance in terms of the stability of the citizen as a grievant and the reliability of the citizen as a complainant. Part of the police stereotype of this assignment is that arrest is neither likely nor preferred. It is suggested that the police rationalefor nonarrest may often be comprised of an assignment stereotype or "normal call. " The implications of task stereotypes are examined.
Exploring the relationship between maternal childhood maltreatment history, parent-child relations and child emotion regulation

Child maltreatment is an issue that has serious psychological and behavioral consequences in children now and in the future. This exploratory study used the developmental psychopathology framework to examine the relationships between maternal childhood maltreatment, parent-child relations, and child emotion regulation. I performed a secondary data analysis on 228 preschool-aged children (118 boys and 110 girls) and their biological mothers. Data was originally collected as part of a longitudinal study called the Child Regulation and Representation Project (CHiRRP). Mothers responded to a semi-structured interview, which was then coded for severity ratings of childhood physical abuse (CPA) and childhood sexual abuse (CSA). The qualities of the parent-child relationship were based on parent-child interaction observational data. Lastly, components of emotion regulation were measured during a disappointment task. I ran Pearson tests, Spearman tests, and one-way ANOVAs with the variables. Results indicated that there were no significant relationships between maternal childhood maltreatment, parent-child interaction, and children emotion regulation. The conclusion discussed limitations regarding coding and limited statistical analysis. EXPLORING THE RELATIONSHIP BETWEEN MATERNAL CHILDHOOD MALTREATMENT HISTORY, PARENT-CHILD RELATIONS, AND CHILD EMOTION REGULATION A project based upon an independent investigation, submitted in partial fulfillment of the requirements for the degree of Master of Social Work. Chelsie Sampayan Smith College School for Social Work Northampton, Massachusetts 01063 2014
Support for smoke-free policies among smokers and non-smokers in six cities in China: ITC China Survey

Objective To examine levels of support for comprehensive smoke-free policies in six large Chinese cities. Methods Data from Wave 1 of the International Tobacco Control (ITC) China Survey (April–August 2006) were analysed. The ITC China Survey employed a multistage sampling design in Beijing, Shenyang, Shanghai, Changsha, Guangzhou and Yinchuan (none of which has comprehensive smoke-free policies in place). Face-to-face interviews were conducted with 4815 smokers and 1270 non-smokers. Multivariate logistic regression models were used to identify factors associated with support for comprehensive smoke-free policies. Results About one in two Chinese urban smokers and four in five non-smokers believed that secondhand smoke (SHS) causes lung cancer. The majority of respondents supported comprehensive smoke-free policies in hospitals, schools and public transport vehicles while support for smoke-free workplaces, restaurants and bars was lower. Levels of support were generally comparable between smokers and non-smokers. Support for comprehensive smoke-free policies was positively associated with knowledge about the harm of SHS. Respondents who worked in a smoke-free worksite or who frequented smoke-free indoor entertainment places were more likely to support comprehensive smoking restriction in bars and restaurants. Conclusion Considerable support for smoke-free policies exists in these six large cities in China. Greater public education about the dangers of SHS may further increase support. Experiencing the benefits of smoke-free indoor entertainment places and/or workplaces increases support for these policies and suggests that some initial smoke-free policy implementation may hasten the diffusion of these public health policies.
Student-Centered Learning Objects to Support the Self-Regulated Learning of Computer Science

The most current computing curriculum guidelines focus on designing learning materials to prepare students for lifelong learning. Under the lifelong learning paradigm, students are responsible for controlling and monitoring their learning processes. This undoubtedly includes the ability to choose suitable learning materials. Correspondingly, instructional paradigms are shifting from teacher-centered to more student-centered models that require students to be self-regulated learners. On the other hand, recent trends in learning materials’ instructional design focus on moving toward the concept of Learning Object-based instructional technology. A learning object is a unit of instruction with a specific pedagogical objective that can be used and reused in different learning contexts. Designing learning objects to support students in their self-regulated learning is not an easy task due to the lack of underlying pedagogical frameworks. It is difficult to find learning objects related to students’ specific preferences and requirements. In this study, a number of learning objects are designed to support the self-regulated learning of programming languages concepts based on the theory of learning styles. Students’ interactions with these learning objects are managed using an online learning object repository. The repository helps students identify their preferred learning styles and find the relevant learning objects. The results of the evaluations of these learning objects revealed that students perceive them to be easy to use and effective in supporting their learning about different programming languages concepts.
Radiographic evaluation of osseointegrated implants of the jaws. Experimental study of the influence of radiographic techniques on the measurement of the relation between the implant and bone.

In a laboratory experiment osseointegrated implants inserted to mandibular bone models were radiographed. The diagnostic accuracy was good in stereoscopic pairs of radiographs with perpendicular projection and not acceptable in single radiographs. Variations in the film density between 1.0 – 1.6 did not change the diagnostic accuracy. The implant with its threaded pattern earned as an ideal gauge when measuring the perimplant bone height.
Parallel logic simulation on general purpose machines

Three parallel algorithms for logic simulation have been developed and implemented on a general-purpose shared-memory parallel machine. The first algorithm is a synchronous version of a traditional event-driven algorithm which achieves speedups of 6 to 9 with 15 processors. The second algorithm is a synchronous unit-delay compiled-mode algorithm which achieves speedups of 10 to 13 with 15 processors. The third algorithm is totally asynchronous with no synchronization locks or barriers between processors and the problems of massive state storage and deadlock that are traditionally associated with asynchronous simulation have been eliminated. The processors work independently at their own speed on different elements and at different times. When simulating circuits with little or no feedback, the asynchronous simulation technique varies between speeds one to three times faster than the conventional event-driven algorithm using one processor and depending on the circuit, achieves 10 to 20% better utilization using 15 processors. <<ETX>>
Treating Diabetes with Exercise – Focus on the Microvasculature

The rising incidence of diabetes and the associated metabolic diseases including obesity, cardiovascular disease and hypertension have led to investigation of a number of drugs to treat these diseases. However, lifestyle interventions including diet and exercise remain the first line of defense. The benefits of exercise are typically presented in terms of weight loss, improved body composition and reduced fat mass, but exercise can have many other beneficial effects. Acute effects of exercise include major changes in blood flow through active muscle, an active hyperemia that increases the delivery of oxygen to the working muscle fibers. Longer term exercise training can affect the vasculature, improving endothelial health and possibly basal metabolic rates. Further, insulin sensitivity is improved both acutely after a single bout of exercise and shows chronic effects with exercise training, effectively reducing diabetes risk. Exercise-mediated improvements in endothelial function may also reduce complications associated with both diabetes and other metabolic disease. Thus, while drugs to improve microvascular function in diabetes continue to be investigated, exercise can also provide many similar benefits on endothelial function and should remain the first prescription when treating insulin resistance and diabetes. This review will investigate the effects of exercise on the blood vessel and the potential benefits of exercise on cardiovascular disease and diabetes.