Workshops & Special Sessions
eScience for cheminformatics and drug discovery
DrugScreener-G: Towards an Integrated Environment for Grid-based Large-scale Virgual Screening & Drug Discovery
Presenters and Authors
- Jincheol Kim
- Nhan Nguyen Dang
- Sehoon Lee
- Soonwook Hwang
- Vincent Breton
Abstract
DrugScreener-G is an integrated environment for virtual screening with Grid computing. DrugScreener-G implements the basic ideas of Grid-based large-scale virtual screening, suggested by the WISDOM project, into a concrete software suite, especially emphasizing enhancement of user friendliness and accessibility to Grid computing on user's side. DrugScreener-G aims at providing users without knowledge of Grid computing with an intuitive and easy-to-use integrated environment for large-scale virtual screening with Grid computing.
We discuss architecture and design of DrugScreener-G in two aspects, extension and integration of different functionalities and virtual screening methods with plug-in based architecture and application repository, and virtualization of Grid computing services to hide technical details of Grid computing from users and to support application-level interoperability among different Grid resources. DrugScreener-G is easily extensible with new virtual screening methods with plug-ins. With plug-ins for various virtual screening applications, combination of them into a new plug-in, and a pipe-lined workflow with a workflow engine, DrugScreener-G can extend its capability without limit. DrugScreener-G virtualizes different Grid computing services behind web service interface to hide technical details of grid computing from users and to provide interoperability among different types of Grid computing resources. It is also discussed how the application-level interoperability in DrugScreener-G can be a simple and effective alternative to the recent approaches to Grid interoperability, such as SAGA and GIN, which are not yet fully agreed standards on Grid interoperability.
Date and Time
Friday, December 12, 10:30–11:30 a.m.
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