An Innovative Workspace for The Cherenkov Telescope Array

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

Extending Science Gateway Frameworks to Support Big Data Applications in the Cloud

Cloud computing offers massive scalability and elasticity required by many scientific and commercial applications. Combining the computational and data handling capabilities of clouds with parallel processing also has the potential to tackle Big Data problems efficiently. Science gateway frameworks and workflow systems enable application developers to implement complex applications and make these available for end-users via simple graphical user interfaces. The integration of such frameworks with Big Data processing tools on the cloud opens new oppor-tunities for application developers. This paper investigates how workflow sys-tems and science gateways can be extended with Big Data processing capabilities. A generic approach based on infrastructure aware workflows is suggested and a proof of concept is implemented based on the WS-PGRADE/gUSE science gateway framework and its integration with the Hadoop parallel data processing solution based on the MapReduce paradigm in the cloud. The provided analysis demonstrates that the methods described to integrate Big Data processing with workflows and science gateways work well in different cloud infrastructures and application scenarios, and can be used to create massively parallel applications for scientific analysis of Big Data

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

Molecular docking with Raccoon2 on clouds: extending desktop applications with cloud computing

Molecular docking is a computer simulation that predicts the binding affinity between two molecules, a ligand and a receptor. Large-scale docking simulations, using one receptor and many ligands, are known as structure-based virtual screening. Often used in drug discovery, virtual screening 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. Cloud computing provides on-demand availability, pay-per-use pricing, and great scalability which can improve the performance and efficiency of scientific applications. This paper investigates how domain-specific desktop applications can be extended to run scientific simulations on various clouds. A generic approach based on scientific workflows is proposed, and a proof of concept is implemented using the Raccoon2 desktop application for virtual screening, WS-PGRADE workflows, and gUSE services with the CloudBroker platform. The presented analysis illustrates that this approach of extending a domain-specific desktop application can run workflows on different types of clouds, and indeed makes use of the on-demand scalability provided by cloud computing. It also facilitates 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