Molecular Design Platform Accelerating Research For Huntington’s Disease

Posted by OpenEye Scientific on 7/30/20 9:45 AM

OpenEye Scientific and CHDI Foundation Announce Collaboration on Small-Molecule Computational Research for Huntington’s Disease

SANTA FE, N.M., & NEW YORK, N.Y. –  July 30, 2020 – 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
Huntington’s disease is an inherited neurodegenerative disorder caused by a mutation in the huntingtin gene. The defect causes a DNA sequence called a CAG repeat to occur many more times than normal. Each child of a parent with a mutation in the huntingtin gene has a 50% chance of inheriting the mutation. As a result of carrying the mutation, an individual’s brain cells degenerate, leading to behavioral, cognitive, and motor impairments that, over the course of the disease, significantly reduce the individual’s quality of life and ultimately cause death within 15 to 25 years of overt clinical onset. It is estimated that around one person in 10,000 carries the mutated huntingtin gene. There are currently no therapeutics approved that slow the progression of Huntington’s disease.

About CHDI Foundation, Inc.
CHDI Foundation, Inc. is a privately-funded nonprofit biomedical research organization that is exclusively dedicated to collaboratively developing therapeutics that substantially improve the lives of those affected by Huntington’s disease. As a collaborative enabler CHDI seeks to bring the right partners together to identify and address critical scientific issues and move drug candidates to clinical evaluation as quickly as possible. Our scientists work closely with a network of more than 700 researchers in academic and industrial laboratories around the world in the pursuit of these novel therapies, providing strategic scientific direction to ensure that our common goals remain in focus. More information about CHDI can be found at www.chdifoundation.org.

 

About OpenEye Scientific

OpenEye Scientific is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and technology and design services across the drug discovery process. Our scientific approach has focused on visualizing and analyzing the shape and electrostatics of molecular 3D structures to inform and guide the advancement of pharmaceuticals and biotechnology. OpenEye recently integrated its applications and toolkits into Orion, the only cloud-native, fully integrated molecular design platform. Combining unlimited computation and storage with powerful tools for data sharing, visualization and analysis in an open development platform, Orion offers unprecedented capabilities for drug discovery and optimization. Founded in 1997, OpenEye is a privately held company headquartered in Santa Fe, N.M., with offices in Boston, Mass.; Cologne, Germany; and Tokyo, Japan. For more information, go to www.eyesopen.com.

 

Topic: News, Release