Cloud Computing: Cycle Computing Ramps Global 50,000-Core Cluster for Schrodinger Molecular Research
Cycle Computing provisioned a 50,000-core utility supercomputer in the Amazon Web Services (AWS) cloud for Schroedinger and Nimbus Discovery to accelerate lead identification via virtual screening. This milestone — the largest of its kind — is Cycle Computing’s fifth massive cluster in less than two years on the heels of a 30,000 cluster in October 2011, illustrating Cycle’s continued leadership in delivering full-featured and scalable cluster deployments. Cycle Computing revealed the cluster creation during today’s opening keynote at the AWS Summit in New York City.
Schroedinger’s widely used computational docking application, Glide, performs high-throughput virtual screening of compound libraries for identification of drug discovery leads. Computing resource and time constraints traditionally limit the extent with which ligand conformations can be explored, potentially leading to false negative while the same constraints may require a less accurate level of scoring, which can lead to false positives. Tapping into Cycle’s utility supercomputing, Schroedinger ran a virtual screen in collaboration with Nimbus Discovery of 21 million compounds against a protein target. The run required 12.5 processor years and completed in less than three hours…

