High Throughput Computing Validation for Drug Discovery Using the DOCK Program on a Massively Parallel System
Redpaper, published: Wed, 16 Apr 2008
This IBM® Redpaper publication presents a virtual screening study of the DOCK Version 6.0 molecular docking software package on a massively parallel system, the IBM System Blue Gene® supercomputer, Blue Gene/L.1 Virtual screening of very large libraries of small ligands requires not only efficient algorithms but an efficient implementation for docking thousands, if not millions, of compounds simultaneously in a reasonable amount of time.