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A robust framework for rapid deployment of a virtual screening laboratory

: Shahid, M.; Hofmann-Apitius, M.; Wäldrich, O.; Ziegler, W.

Solomonides, T.; Hofmann-Apitius, M.; Freudigmann, M.; Semler, S.C.; Legré, Y.; Kratz, M.:
Healthgrid research, innovation and business case : Proceedings of HealthGrid 2009, 29 June - 1 July, Berlin
Amsterdam: IOS Press, 2009 (Studies in health technology and informatics 147)
ISBN: 978-1-60750-027-8
HealthGrid Conference <7, 2009, Berlin>
Fraunhofer SCAI ()
Virtual High Throughput Screening (VHTS); VS framework; grid computing; meta scheduling service; UNICORE 6; workflow; SLA

A high throughput framework for virtual screening (VS) applications has been designed which enables researchers in in-silico drug discovery to deploy large scale time-consuming virtual screening experiments on High Performance/Grid computing environments. Issues related to enabling virtual screening on grids have been addressed extensively in the past; in this paper we describe a new framework, which supports the rapid deployment of virtual screening services based on UNICORE-6 and Meta Scheduling Service (MSS). We demonstrate, how the deployment of complex virtual screening workflows is facilitated by this framework and we provide some first results of the virtual laboratory testbed established in the course of the EU project PHOSPHORUS. The flexibility of the new VS framework allows easy deployment and integration of new resources and applications, making the Grid more accessible to the users.