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SCAI-VHTS - a fully automated virtual high throughput screening framework

: Klatt, T.; Rasheed, H.; Shahid, M.; Wäldrich, O.; Ziegler, W.

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ERCIM News (2010), No.82, pp.23-24
ISSN: 0926-4981
Journal Article, Electronic Publication
Fraunhofer SCAI ()
grid computing; Cloud Computing; software-license; license management

One of the major challenges of in-silico virtual screening pipelines is dealing with increasing complexity of large scale data management along with efficiently fulfilling the high throughput computing demands. Despite the new workflow tools and technologies available in the area of computational chemistry, efforts in effective data management and efficient post-processing strategies are still ongoing. SCAI-VHTS fully automates virtual screening tasks on distributed computing resources to achieve maximum efficiency and to reduce the complexities involved in pre- and post-processing of large volumes of virtual screening data.