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Ultrafast 3D Docking in Orion

Docking methods can help you uncover diverse sets of promising compounds for your therapeutic projects.

OpenEye provides two ultra-fast docking approaches for discovering diverse hits, within the Orion®  cloud modeling platform. Whether you are searching a small set of compounds or a library of billions, we have the solution for you.

  • Gigadock™ - Fast, robust and comprehensive docking solution - when you need the most rigorous results
  • Gigadock™ Warp - Intelligent machine learning docking with unparalleled speed and efficiency - when compute cost is critical
OpenEye’s (Gigadock™) novel technology seamlessly implemented on the Amazon cloud has been a game-changer for our computational approaches to drug discovery. We have leveraged these tools to make significant progress on multiple targets. -- Sunny Al-Shamma, CEO of Beacon Discovery.
Researchers at Beacon Discovery used OpenEye’s Gigadock™ in Orion® to make significant progress on multiple targets and uncover great leads worthy of follow-up. For example, they quickly discovered two novel chemical entities and more than 30 potent hits for known G-Protein Coupled Receptor (GPCR) targets, as illustrated above.


  • Fast. Massively parallel docking approaches that efficiently leverage thousands of CPUs from AWS
  • Reliable. Industry standard methodology with a proven track record of success and numerous published results
  • Robust. Dock from tens to billions of molecules seamlessly
  • Accessible. Access anywhere from the convenience of your web browser
  • Extendable. Perform virtual screening on your in-house corporate collections or on billons of commercially available compounds
  • Flexible. Use optimized default parameters or customize your runs by fine-tuning various parameter settings.


Eurofins Beacon Discovery Testimonial

Industry scientists using OpenEye's fast virtual screening to discover novel compounds

The results that Beacon has achieved using the Orion Platform have been nothing short of amazing…I would whole-heartedly recommend the Orion Platform to anybody that is trying to do any kind of small molecule virtual screening.
Carleton Sage Vice President of Computational Science, Eurofins Beacon Discovery


Whether you need to do 3D docking against tens or billions of compounds, Gigadock and Gigadock Warp provide you with the ultimate choice for the best in science, cost, and speed.


HSP90 co-crystal and docked ligand

Gigadock for lead generation. (a) Co-crystal ligand, a 53mm inhibitor, bound to the HSP90 active site. (b) Results from Gigadock against Enamine library. Top scoring compound, a 4mm inhibitor, docked to HSP90.


Learn More

OpenEye’s extremely fast docking methods help you use 3D information to speed up your drug-design process and optimize your leads. Learn more about how Gigadock works by watching this webinar recording:

Gigadock™ - Structure Based Virtual Screening of Over 1 Billion Molecules.

And, learn how the Eurofins Beacon Discovery scientists quickly identified two novel chemical entities and more than 30 potent hits for GPCR targets. Their team utilized structure-based virtual screening through Gigadock functionality and ligand-based virtual screening through FastROCS to rapidly screen the Enamine REAL® collection of more than 2.5Bn commercially available molecules. Access the news release and the recorded webinar.

Hit Discovery for GPCRs: HTS or Virtual Screens?

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