A grid-enabled problem solving environment for in-silico screening in drug discovery

摘要

WISDOM is an international initiative to deploy large-scale in-silico docking on a public grid infrastructure in an attempt to find potential drugs against neglected or emerging diseases such as Malaria and Avian Flu. Within the framework of the WISDOM initiative, large-scale deployments of in silico docking have been done on production grid infrastructures, demonstrating the relevance of large scale grids for high throughput virtual screening from scientific and grid deployment perspective. However, from the usability point of view, there still seems to be a lot to be done in order to be able to get the grid-enabled large-scale virtual screening approach handier for non-experts of grid computing. To address this issue, we have developed an intuitive and easy-to-use grid-enabled virtual screening tool called Drugscreener-G (DSG), aiming to help scientists in drug discovery including biologists and biochemists to more easily carryout large-scale deployment of molecular docking on grids without having to know details of grid middleware services and tools. With the help of DSG, scientists can easily have access to the PDB database, download and view the 3D structure of target proteins of their interest, launch and manage millions of in-silico docking simulations on the Grid. To facilitate the analysis of docking results, visualization and molecular modeling tools such as Jmol and Chimera have been integrated into DSG as well. The DSG client tool is now being used and tested by biologists in Chonnam National University, one of long-time partners of the WISDOM collaboration. With the help of tools like DSG, their long-time dream of large-scale virtual screening on their own at any time with any help from grid experts is to be made realized in the near future.