scholarly journals Building Science Gateways for Analysing Molecular Docking Results Using a Generic Framework and Methodology

2020 ◽  
Vol 18 (3) ◽  
pp. 529-546
Author(s):  
Damjan Temelkovski ◽  
Tamas Kiss ◽  
Gabor Terstyanszky ◽  
Pamela Greenwell

Abstract Molecular docking and virtual screening experiments require large computational and data resources and high-level user interfaces in the form of science gateways. While science gateways supporting such experiments are relatively common, there is a clearly identified need to design and implement more complex environments for further analysis of docking results. This paper describes a generic framework and a related methodology that supports the efficient development of such environments. The framework is modular enabling the reuse of already existing components. The methodology, which proposes three techniques that the development team can use, is agile and encourages active participation of end-users. Based on the framework and methodology, two prototype implementations of science-gateway-based docking environments are presented and evaluated. The first system recommends a receptor-ligand pair for the next docking experiment, and the second filters docking results based on ligand properties.

Author(s):  
Jun Zhou ◽  
Karen Smith ◽  
Greg Wilsbacher ◽  
Paul Sagona ◽  
David Reddy ◽  
...  

2010 ◽  
Vol 29 (4) ◽  
pp. 171 ◽  
Author(s):  
Alessio Malizia ◽  
Paolo Bottoni ◽  
S. Levialdi

The design and development of a digital library involves different stakeholders, such as: information architects, librarians, and domain experts, who need to agree on a common language to describe, discuss, and negotiate the services the library has to offer. To this end, high-level, language-neutral models have to be devised. Metamodeling techniques favor the definition of domainspecific visual languages through which stakeholders can share their views and directly manipulate representations of the domain entities. This paper describes CRADLE (Cooperative-Relational Approach to Digital Library Environments), a metamodel-based framework and visual language for the definition of notions and services related to the development of digital libraries. A collection of tools allows the automatic generation of several services, defined with the CRADLE visual language, and of the graphical user interfaces providing access to them for the final user. The effectiveness of the approach is illustrated by presenting digital libraries generated with CRADLE, while the CRADLE environment has been evaluated by using the cognitive dimensions framework.


2013 ◽  
Vol 14 (3) ◽  
pp. 307 ◽  
Author(s):  
Balasko Akos ◽  
Farkas Zoltan ◽  
Kacsuk Peter

2014 ◽  
Vol Volume 2 ◽  
Author(s):  
Hasmik Atoyan ◽  
Jean-Marc Robert ◽  
Jean-Rémi Duquet

The utilization of Decision Support Systems (DSS) in complex dynamic environments leads the human operator almost inevitably to having to face several types of uncertainties. Thus it is essential for system designers to clearly understand the different types of uncertainties that could exist in human-machine systems of complex environments, to know their impacts on the operator's trust in the systems and decision-making process, and to have guidelines on how to present uncertain information on user interfaces. It is also essential for them to have an overview of the different stages, levels, and types of system automation, and to know their possible impacts on the creation of different types of uncertainties. This paper investigates these topics and aim at helping researchers and practitioners to deal with uncertainties in complex environments.


Author(s):  
L. Anthony Drummond ◽  
Vicente Galiano ◽  
Violeta Migallón ◽  
José Penadés
Keyword(s):  

Author(s):  
Chris Scogings ◽  
Chris Phillips

The primary focus in UML has been on support for the design and implementation of the software comprising the underlying system. Very little support is provided for the design or evolution of the user interface. This chapter commences with a brief review of UML and its support for user interface modeling. Lean Cuisine+, a notation capable of modeling both dialogue structure and high-level user tasks, is described. It is shown through a case study that Lean Cuisine+ can be used to augment UML and provide the user interface support that is currently lacking.


Author(s):  
Maria Lund Jensen ◽  
Jayme Coates

Development of implantable medical devices is becoming increasingly interesting for manufacturers, but identifying the right Human Factors Engineering (HFE) approach to ensure safe use and effectiveness is challenging. Most active implantable devices are highly complex; they are built on extremely advanced, compact technology, often comprise systems of several device elements and accessories, and they span various types of user interfaces which must facilitate diverse interaction performed by several different user groups throughout the lifetime of the device. Furthermore, since treatment with implantable devices is often vital and by definition involves surgical procedures, potential risks related to use error can be severe. A systematic mapping of Product System Elements and Life Cycle Stages can help early identification of Use Cases, and for example user groups and high-level use risks, to be accounted for via HFE throughout development to optimize Human Factors processes and patient outcomes. This paper presents a concrete matrix tool which can facilitate an early systematic approach to planning and frontloading of Human Factors Engineering activities in complex medical device development.


2014 ◽  
Author(s):  
Sofia Larissa Da Costa ◽  
Valdemar Vicente Graciano Neto ◽  
Juliano Lopes De Oliveira ◽  
Bruno dos Reis Calçado

This paper presents a model-based approach to build Information Systems User Interfaces (ISUI). In this approach, UI presentation and behavioral aspects are modeled as UI Stereotypes, which are high level abstractions of UI appearance and interaction features. A taxonomy of ISUI elements is proposed as the basis for definition of UI stereotypes. These elements are orchestrated on a software architecture which manages model-based UI building and integration with the IS applications. The proposed approach reduces software development efforts and costs, facilitating maintenance and evolution of ISUI. Moreover, UI stereotypes improve usability, consistency, reuse and standardization of both presentation and behavior of ISUI.


2017 ◽  
Author(s):  
Alessandro Costa ◽  
Eva Sciacca ◽  
Fabio Vitello ◽  
Ugo Becciani ◽  
Pietro Massimino ◽  
...  

The Cherenkov Telescope Array (CTA) is an initiative to build the next generation, ground-based gamma-ray observatories. We present a prototype workspace developed at INAF that aims at providing innovative solutions for the CTA community. The workspace leverages open source technologies providing web access to a set of tools widely used by the CTA community. Two different user interaction models, connected to an authentication and authorization infrastructure, have been implemented in this workspace. The first one is a workflow management system accessed via a science gateway (based on the Liferay platform) and the second one is an interactive virtual desktop environment. The integrated workflow system allows to run applications used in astronomy and physics researches into distributed computing infrastructures (ranging from clusters to grids and clouds). The interactive desktop environment allows to use many software packages without any installation on local desktops exploiting their native graphical user interfaces. The science gateway and the interactive desktop environment are connected to the authentication and authorization infrastructure composed by a Shibboleth identity provider and a Grouper authorization solution. The Grouper released attributes are consumed by the science gateway to authorize the access to specific web resources and the role management mechanism in Liferay provides the attribute-role mapping.


Author(s):  
Werner Beuschel

Dashboard system applications have been known in companies for several years. As the growing body of references shows, dashboards are now about to become more widespread, not only in numbers but also in terms of application areas (e.g., Eckerson, 2006; Few, 2006; Malik, 2005). The fact that almost every company is equipped with a great number of information systems, their infrastructure being largely dependent on software, supports the interest in high-level and condensed information representation. Originally, user interfaces and data representations of operational and administrative systems are not always designed for management-level use, so a need to bridge this gap develops. Based on information technology infrastructure and forced to act in a complex and contingent environment, most organizations feel the need to create high-level overviews for managing tasks. The idea of dashboards is aimed at helping to visualize large amounts of data in a condensed representation, providing a quick overview of organizational processes and supporting managers in their decision-making tasks.


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