Molecular Design Platform Accelerating Research For Huntington's Disease
SANTA FE, N.M., & NEW YORK, July 30, 2020 /PRNewswire/ -- OpenEye Scientific (OpenEye) and CHDI Foundation (CHDI) today announced a research collaboration to identify novel small-molecule therapeutics for Huntington's disease (HD) utilizing Orion, OpenEye's cloud-native molecular design platform.
Orion will be employed to perform multiple searches of 475 billion enumerated 3D structures (2.5 billion individual compounds) to identify molecules that bind the huntingtin protein, which is central to HD pathophysiology.
"We are pleased to collaborate with OpenEye and engage their novel computational platform and in-house expertise to identify small molecules that bind to a specific pocket in huntingtin that was identified by cryo-electron microscopy," said Robi Blumenstein, President of CHDI Management. "Our hope is that this computer-aided identification will speed progress towards small-molecule therapeutics for HD."
Using Orion's GigaDocking engine—which performs massively parallel molecular docking utilizing tens of thousands of CPUs at Amazon Web Services—a search of the 475 billion 3D structures takes no more than 24 hours. Further molecular modeling of selected compounds will be performed in concert by OpenEye and CHDI scientists using Orion.
"We are proud to work with CHDI and to use our new cloud platform, Orion, to help combat Huntington's disease," said Dr. Anthony Nicholls, CEO of OpenEye Scientific. "We built Orion to change the conceptual scale of small-molecule drug discovery, and this exciting collaboration gives us the opportunity to bring massive computational resources to bear on a therapeutic problem of huge significance. Cloud resourcing makes this an exciting time for computational chemistry, and we anticipate a fruitful collaboration with CHDI."
About Huntington's disease
About CHDI Foundation, Inc.
About OpenEye Scientific
Simon Noble, Ph.D.
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SOURCE OpenEye Scientific
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