Thursday, March 1, 2012

Making drug discovery and weather simulations more user-friendly

Yesterday afternoon at the ISGC 2012 event in Taipei, Hsi-Kai Wang of the Academia Sinica Grid Computing Centre (ASGC) presented the new web-based graphical user interface for the Grid Virtual Screening Service (GVSS).

Each year, new viruses, such as the avian flu, pose a considerable threat to human health worldwide. Drug research, however, requires a considerable amount of information and resources in addition to the time needed for development and testing. GVSS is designed to help researchers save testing time and resources by allowing them to focus on the drugs found to be effective in initial simulations.

The update also features a number of new innovative analysis and visualization tools, including a 2D ligand query feature and docking simulations based on scalable 3D molecular models. Results can be displayed in various ways, such as ranking tables, histograms, etc.

The new GUI can be accessed at

Another big challenge we are now facing is climate change. Running weather simulations, which can also be used for hazard mitigation, can be a very time-consuming and costly task. During a session dedicated to environmental changes and disaster mitigation at ISGC 2012, ASGC’s Yun-Pin Sun introduced another web-based GUI for gLite-based WRF (gWRF), replacing the old command-line system.

If you’d like to check it out for yourself, please go to

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