GPUGrid: New CPU work units: 3HHM-1/ZINC

[RSS]

Hi gang, The testing for the CPU application is over and these are the first production WUs. In this project we are studying the PI3Kalpha, a mutation of which is implicated in tumor formation. You can read more about it, and see the structure, here: http://www.rcsb.org/pdb/explore.do?structureId=3HHM Over the course of this project we will be testing some 22 million commercially-available drug-like molecules, drawn from the ZINC database http://zinc.docking.org/, to find compounds which are predicted to bind strongly to the protein in a way which will inhibit its function. Once we have screen the whole database, we will take the best hits and test them for efficacy in a series of in vitro experiments. Hopefully we will find inhibitory compounds which can then serve as the basis for future drug development. Matt

More... (http://www.gpugrid.net/forum_thread.php?id=3703)