The Chemomentum Data Services – A Flexible Solution for Data Handling in UNICORE

Rasch, Katharina; Schöne, Robert; Ostropytskyy, Vitaliy; Mix, Hartmut; Romberg, Mathilde

doi:10.1007/978-3-642-00955-6_11

Cited by 3 publications

(2 citation statements)

References 7 publications

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“…At the moment of writing, it covers more than twenty: data filtering and preprocessing, classification of chemicals, generation of 3D atomic coordinates, predictive model building (linear and nonlinear, including prediction), molecular descriptor calculation, quantum chemistry, conformational space analysis, genetic sequence analysis, molecular dynamics, and molecular docking. It puts efforts in semantics, metadata and knowledge management in distributed and heterogeneous environments in order to build up a documented data space as a system for data storage, retrieval and exchange [27]. It also can create a virtual organization that joins the expertise and resources of different institutions and groups, allowing strict licensing schemas and data access where computational resources (both hardware and software) are appropriately pooled and made available.…”

Section: Introductionmentioning

confidence: 99%

Docking and Virtual Screening Using Distributed Grid Technology

2009

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Distributed grid technologies are gradually realizing their potential to provide innovative infrastructures for complex scientific and industrial applications in the field of computational chemistry and related application areas. The current paper gives examples of distributed solutions for docking and virtual screening applications in moving the computational paradigms towards collaborative research and grid computing environments. The Chemomentum collaborative computing environment including both hardware and software infrastructure is described. Examples of applications are given i) for docking and virtual screening on multiprotein and multilibrary cases for H5N1 avian influenza and HIV-1 viruses; and ii) QSAR model building related to HIV-1 protease activity and aquatic toxicity.

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Section: Introductionmentioning

confidence: 99%

Docking and Virtual Screening Using Distributed Grid Technology

2009

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“…There is also a URC extension for the fully blown data management system that was developed in the Chemomentum project and allows for annotating data and searching for data with metadata queries. For additional information, see [28]. …”

Section: ) Data Managementmentioning

confidence: 99%

The UNICORE Rich Client: Facilitating the Automated Execution of Scientific Workflows

Demuth

Schuller

Holl

et al. 2010

2010 IEEE Sixth International Conference on E-Science

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Today, many scientific disciplines heavily rely on computer systems for in-silico experimentation or data management and analysis. The employed computer hard-and software is heterogeneous and complies to different standards, interfaces and protocols for interoperation. Grid middleware systems like UNICORE 6 try to hide some of the complexity of the underlying systems by offering high-level, uniform interfaces for executing computational jobs or storing, moving, and searching through data. Via UNICORE 6 computer resources can be accessed securely with different software clients, e. g. the UNICORE Commandline Client (UCC) or the graphical UNICORE Rich Client (URC) which is based on Eclipse. In this paper, we describe the design and features of the URC, and highlight its role as a flexible and extensible Grid client framework using the QSAR field as an example.

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