Extending Molecular Docking Desktop Applications with Cloud Computing Support and Analysis of Results

Structure-based virtual screening simulations, which are often used in drug discovery, can be very computationally demanding. This is why user-friendly domain-specific web or desktop applications that enable running simulations on powerful computing infrastructures have been created. This article investigates how domain-specific desktop applications can be extended to use cloud computing and how they can be part of scenarios that require sharing and analysing previous molecular docking results. A generic approach based on interviews with scientists and analysis of existing systems is proposed. A proof of concept is implemented using the Raccoon2 desktop application for virtual screening, WS-PGRADE workflows, gUSE services with the CloudBroker Platform, the structural alignment tool DeepAlign, and the ligand similarity tool LIGSIFT. The presented analysis illustrates that this approach of extending a domainspecific desktop application can use different types of clouds, thus facilitating the execution of virtual screening simulations by life scientists without requiring them to abandon their favourite desktop environment and providing them resources without major capital investment. It also shows that storing and sharing molecular docking results can produce additional conclusions such as viewing similar docking input files for verification or learning

The impact of age, gender and severity of overactive bladder wet on quality of life, productivity, treatment patterns and satisfaction

Objective: The objective of this article is to determine the impact of idiopathic overactive bladder wet (OAB wet) severity, age and gender on health-related quality of life (HRQoL), productivity, treatment patterns and treatment satisfaction. Materials and methods: A prospective, cross-sectional online survey of adults in the United Kingdom was performed to screen for self-reported symptoms of OAB wet. Respondents completed the King’s Health Questionnaire or the Incontinence Quality of Life, as well as the Euroqol 5D, and the Work Productivity and Activity Impairment Specific Health Problem questionnaire, and questions pertaining to distress, treatment and treatment satisfaction. Results: A total of 249 of 1126 respondents (22.1%) met the criteria for OAB wet. Respondents with moderate/severe OAB wet and all women experienced significantly worse HRQoL and work productivity than those with mild symptoms and all men, respectively. Among all OAB wet responders, 62.7% were receiving treatment for their condition, predominantly pads (40.2%); only 1.6% were receiving specialised treatment. Nearly one-half (44.6%) were somewhat or completely dissatisfied with their current treatment. Conclusion: In individuals with OAB wet, severity and gender negatively impact HRQoL and work productivity. A substantial proportion of OAB wet individuals were untreated, and low treatment satisfaction was reported in those receiving treatment. Treatment was generally conservative

Success in periodontology: An evolutive concept

AimThe purpose of this editorial was to discuss a definition of success after periodontal therapy based on the retention of natural dentition.Materials and MethodsBased on topic and relevance, references were collected and then divided into four categories: (a) the influence of available therapeutic techniques on the definition of hopeless teeth, (b) the longâ term rate of tooth loss during supportive periodontal therapy, (c) the duration of time that the treatment outcomes may be considered stable and (d) patientsâ perception and satisfaction of periodontal therapy.ResultsPeriodontal therapy can change the prognosis of hopeless teeth, making them maintainable in the long term. The rate of tooth loss can be minimized in a way that a period of 10 years or more is needed to evaluate further periodontal breakdown. In addition, patientsâ perception and satisfaction of the treatment should be considered as the main therapeutic endpoints of the provided periodontal therapy.ConclusionsDefinition of success is linked to the available therapeutic tools. Due to the recent advancement of treatment modalities, periodontally hopeless teeth can now be treated and maintained for a long period of time with health, function and patient satisfaction.Peer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/150541/1/jcpe13150.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/150541/2/jcpe13150_am.pd

Everything Is Science: A Free City-Wide Science Festival

A week-long, city-wide science festival called Everything is Science (EiS) was developed to educate the community in an informal manner. The festival serves as a platform for presenters from diverse professions to give engaging talks (without PowerPoint slides) to the public, free of charge, in restaurants and bars around town. Over 350 people attended the events over 5 days with 33 presenters. Surveys completed by attendees and session coordinators indicate strong support for this festival. Altogether, the EiS festival serves as a no-cost method to engage with the community and improve science literacy with potential for adoption in other cities

On the Metric Dimension of Cartesian Products of Graphs

A set S of vertices in a graph G resolves G if every vertex is uniquely determined by its vector of distances to the vertices in S. The metric dimension of G is the minimum cardinality of a resolving set of G. This paper studies the metric dimension of cartesian products G*H. We prove that the metric dimension of G*G is tied in a strong sense to the minimum order of a so-called doubly resolving set in G. Using bounds on the order of doubly resolving sets, we establish bounds on G*H for many examples of G and H. One of our main results is a family of graphs G with bounded metric dimension for which the metric dimension of G*G is unbounded

A systematic review of techniques and effects of self-help interventions for tinnitus: application of taxonomies from health psychology

Objective: Self-help interventions are followed by people independently with minimal or no therapist contact. This review aims to assess the effectiveness of self-help interventions for adults with chronic tinnitus and systematically identify the self-help techniques used. Design: Systematic review and application of health psychology taxonomies. Electronic database searches were conducted, supplemented by citation searching and hand-searching of key journals. Prospective controlled trials, which used measures of tinnitus distress, functional management, anxiety, depression, and quality of life, were included. Michie et al’s behaviour change techniques (BCTs) taxonomy and Taylor et al’s PRISMS taxonomy of self-management components were applied to describe interventions. Study sample: Five studies were included, providing low-to-moderate levels of evidence. Results: Randomized controlled trial studies were too few and heterogeneous for meta-analysis to be performed. Studies comparing self-help interventions to therapist-guided interventions and assessing non tinnitus-specific psychosocial outcomes and functional management were lacking. Fifteen BCTs and eight self-management components were identified across interventions. Conclusions: A lack of high-quality and homogeneous studies meant that confident conclusions could not be drawn regarding the efficacy of self-help interventions for tinnitus. Better reporting and categorization of intervention techniques is needed for replication in research and practice and to facilitate understanding of intervention mechanisms

Africa agriculture transformation scorecard performance and lessons for Zimbabwe

The main objective of this BR brief is to summarize the performance, key issues, and recommendations for improving progress toward agricultural transformation in Zimbabwe. This brief provides recommendations and action items based on Zimbabwe’s performance in the inaugural BR mechanism to help the country improve its domestication and implementation of the Malabo Declaration commitments. In addition, recommendations are shared to help the country strengthen mutual accountability to actions and results, ultimately contributing to improving the country’s progress towards achieving the Malabo targets by 2025

The Role of Race and Birth Place in Welfare Usage among Comparable Women: Evidence from the U.S.

There is evidence that women are more likely to live in poverty than men. Given the fact that the poor are more likely to use welfare, it becomes useful to consider welfare usage among women. A-priori welfare programs are set up in such a way that welfare usage should be based primarily on economic needs and health concerns. However, it is possible that an individual's experiences could affect their perception and preferences for using government assistance. In this scenario, differences in welfare usage will exist for individuals with similar characteristics but different experiences. We explore this possibility among women and investigate if race/ethnicity and birthplace still have a role to play in the decision to use welfare even after controlling for income, health and other demographic factors like employment. We find that race does not matter for welfare usage among comparable women. In addition, we do not find any significant differences in welfare usage among women based on birthplace - suggesting that comparable naturalized and native born women share similar preference for welfare. The only exception is women born in US territories. Our results suggest that among comparable women, women born in U.S territories seem to be more inclined to welfare usage in comparison to US born White women