Gigadocking™ in Orion™ Molecular Design Platform Rapidly Identifies Novel Chemical Entities for GPCR Targets
SANTA FE, N.M., & SAN DIEGO, Oct. 15, 2020 /PRNewswire/ -- OpenEye Scientific and Beacon Discovery today announced the rapid identification of two novel chemical entities and more than 30 potent hits for known G-Protein Coupled Receptor (GPCR) targets using Gigadocking™ in OpenEye's Orion™ molecular design cloud platform.
To quickly identify novel active compounds for known GPCR targets in Orion, the Beacon Discovery team used structure-based virtual screening through OpenEye's Gigadocking functionality—which performs massively parallel molecular docking through tens of thousands of CPUs at Amazon Web Service—and ligand-based virtual screening through FastROCS to rapidly screen the Enamine REAL collection of 2.5Bn commercially available molecules.
"OpenEye's novel technology seamlessly implemented on the Amazon cloud has been a game-changer for our computational approaches to drug discovery," said Sunny Al-Shamma, CEO of Beacon Discovery. "We have leveraged these tools to make significant progress on multiple targets."
OpenEye's industry-leading Orion molecular design platform enables Beacon Discovery, other pharmaceutical and biotechnology, agrochemical, and flavor and fragrance companies, as well as academic, government, non-profit, and other organizations to sift through billions of molecules using 2D ligand similarity in seconds, 3D ligand similarity in minutes or Gigadocking functionality in hours.
"We are excited that Orion's Gigadocking facility was able to help Beacon Discovery find great leads worthy of follow-up," said Dr. Anthony Nicholls, CEO of OpenEye Scientific. "We built our cloud platform to help rapidly advance small molecule discovery, and to see Beacon's success is sensational. Orion levels the discovery playing field for small- and medium-sized biotechnology companies, providing resources previously only available to the largest of pharmaceutical companies."
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SOURCE OpenEye Scientific