When May Khanna ran her first library of 50,000 compounds against a protein target on Friday, she got only four hits. Only four of 50,000 small molecule compounds docked with the ALS protein. It didn’t bode well for the public presentation scheduled for Monday. Using CycleCloud, she was able to run a million compounds. “We would have honestly given up if we had tested this particular target with the 50,000 library.”
Within the haystack of a lethal disease such as ALS there exists, somewhere, the needle that will pierce this therapy-resistant affliction. Finding the needle is a trial-and-error process of monumental proportions for scientists at pharmaceutical companies, medical research centers and academic institutions. May Khanna, PhD and her team at the University of Arizona turned to Cycle Computing to run “molecular docking” simulations at scale.
University of Arizona Pharmacology Department Assistant Professor May Khanna, Ph.D. used CycleCloud to help accelerate simulation that discovers small molecules to target specific proteins used to develop therapeutics for ALS. The simulation, used the Schrödinger Glide application on 5,000 cores of Google Cloud Preemptible VMs to accurately dock one million compounds to one protein target.
Cycle Computing, the leader in cloud high performance computing (HPC) solutions, recently announced a partnership with ANSYS, the global leader in engineering simulation. The ANSYS Enterprise Cloud is an engineering simulation suite and user interface provided over the global Amazon Web Services (AWS) platform using Cycle Computing CycleCloud software.
Sometimes just several dozen cores from a computing fairy-godmother will do. That was the case for an undergraduate Hyperloop team from the University of California, Irvine (UCI). The team used CycleCloud software to manage an ANSYS® Fluent™ on Microsoft Azure.
Cycle Computing today announced that the HyperXite team is utilizing Cycle Computing’s CycleCloud to manage Microsoft Azure compute hours needed in order to perform detailed simulations using ANSYS Fluent®.
Most on-prem data centers are provisioned for steady-state, not high-demand, needs. When demand increases and HPC resources aren’t available, engineers have to wait in line. But ANSYS® Enterprise Cloud™, powered by CycleCloud™, means no waiting.