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There is now a CONTENT FREEZE for Mercury while we switch to a new platform. It began on Friday, March 10 at 6pm and will end on Wednesday, March 15 at noon. No new content can be created during this time, but all material in the system as of the beginning of the freeze will be migrated to the new platform, including users and groups. Functionally the new site is identical to the old one. webteam@gatech.edu
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We present and discuss, in the context of the drug discovery pipeline, recent computational developments that enable the virtual screening of massive databases of chemicals against a large number of protein structures. We present "ensemble docking" applications of virtual screening in multiple protein structures that identify new protein ligands and explore biochemical pathways. We also discuss fundamental and challenging aspects of these very large virtual screening approaches.
