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Orion - Science on a Cloud Platform

Orion^® is a cloud platform for all your molecular design and simulation needs, eliminating the need to buy and maintain expensive infrastructure. No software to install, you just need a web browser. Simply log in and go!

Access OpenEye's industry leading 2D and 3D computational tools and innovative science, on the cloud.

How Mirati Therapeutics benefits from using Orion

: Orion® Platform 2023.1 Release Highlights

Orion® Platform 2022.3 Release Highlights

Orion frees you to explore further and faster by delivering trusted science through a powerful, highly scalable cloud platform. Orion provides everything you need to calculate and make predictions, analyze results, share your conclusions and make decisions, all through a single web browser interface.

Secure Web Based Access from Anywhere, Anytime.

Platform

Proprietary cloud resource scheduler
Workflow-based convenience
Flexibility to add your in-house or open-source tools
Intuitive file-based system

User Interface

Browser-based
Collaborate in real-time
Robust 3D visualizer
Analyze functions
Customize your view

Cloud Advantage

Unlimited on-demand hardware.
Pay for only what you use on Amazon Web Services (AWS), with Orion software subscription.

FAQs

Learn why scientists are choosing the Orion Platform.

Orion is Designed to:

Run ligand-based or structure-based virtual screenings, molecular dynamics (MD) simulations, free energy predictions, quantum mechanics calculations, sequence analysis, and more from just a web browser
Perform ultra-fast 2D and 3D search on billions of molecules
Integrate third-party or in-house tools seamlessly
Collaborate with colleagues easily with sharing of data, analysis, and visualization
Leverage easy to use pre-built (guided) workflows or create your own

Organize protein structural data and assess protein model quality within Orion’s MacroMolecular Data Service (MMDS).

Orion Helps Scientists 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

: How to cite Orion^® in your publication:

Sørensen, J., Bannan, C.C., Calabrò, G., Jain, V., Ovanesyan, G., Smith, A., Zhang, S., Bayly, C.I., Darden, T.A., Geballe, M.T., LeBard, D.N., McGann, M., Moon, J.B., Muddana, H.S., Shewmaker, A., LaFon, J., Tolbert, R.W., Skillman, A.G. and Nicholls, A. (2024). Orion ^® A Cloud-Native Molecular Design Platform . In Computational Drug Discovery (eds V. Poongavanam and V. Ramaswamy). https://doi.org/10.1002/9783527840748.ch24

The Orion Platform and Science Suites

Orion consists of the base Orion Platform and Orion Science Suites

Orion Science Suites

OpenEye is renowned for its chemical modeling applications and toolkits. All of its science has been through rigorous validations and peer-reviews. Running these trusted solutions on AWS means you can now solve modeling questions that were previously impossible due to compute-time or hardware limitations.

The Orion Science Suites group together complementary functionality into solutions for:

Orion^®Small Molecule Discovery Suite

Structure- and ligand-based design, quantum mechanics, cheminformatics, and AI/ML tools designed for use in target identification, virtual screening, hit-to-lead, and lead optimization

Orion^®Antibody Discovery Suite

Computational sequence (NGS and Sanger) analysis and 3D structural modeling to find potent antibody leads while minimizing liabilities

Orion^®Formulations Suite

For crystal structure prediction. Identify all possible polymorphs of a compound and assess their stability and properties

Orion^®Gaussian Module

Enabling large scale quantum chemistry calculations on cloud

Depending on which Orion Science Suite you chose, you may have access to powerful tools for:

Target Modeling

Crystal ligand refinement, binding site comparison, and protein dynamics. Learn more.

Hit-to-Lead

Shape-based searching and ligand-based docking. Learn more.

Lead Optimization

Fragment replacement and scaffold hopping, solvent effect optimization, affinity calculation with entropy correction, free energy calculation. Learn more.

Antibody Modeling

NGS and Sanger analysis and selection. 3D structural modeling. Calculate biophysical properties. Learn more.

Commercially Available Compounds

Screen billions of compounds from commercial vendor databases. Learn more.

Prepared Protein Structures

Access >100,000 pharmaceutically relevant protein structures, representing over 16,000 targets, from the Protein Data Bank (PDB) and AlphaFold. Learn more.

Why Orion?

Not only does Orion deliver trusted science, it also provides unparalleled usability, cost controllability, and security.

Link to additional FAQs

Blazing fast virtual screening. Gigadock™ (3D docking) and FastROCS™ (3D shape searching) in Orion set the industry standard for ultra-large scale screening calculations. Get your projects completed in less time with Orion; dock and search from tens of compounds to billions with ease. Science at an unprecedented scale and speed, is now at your fingertips.
Billions of searchable molecules (ligands). Orion includes more than 12 billion stereoenumerated small molecules from commercial vendors including Enamine, WuXi, and Mcule. No more hassle of having to prepare commercial databases for your searches. These molecular databases are prepared and ready for your 2D and 3D searches, in a unified setting.
Prepared, ready-to-use, and curated protein crystal structures. Access to >100,000 models of protein crystal structures across different target families. These protein models have been carefully curated and assessed based on the quality of their crystallographic data. The models are grouped by family, aligned, and prepared for your docking and visualization needs. With Orion, you can readily compare your small molecule ligands against these target proteins.
Ready-to-use Floes and Cubes. With more than a hundred ready-to-use Orion Floes and Cubes, Orion covers many of your modeling needs. Easily modify and build Floes and Cubes from the Orion user interface or use Python. OpenEye continues to add innovative, robust, and validated science to the workflows.

Ease of use. OpenEye Scientific applications and toolkits are available as turnkey solutions, as well as fully customizable Floes and Cubes in Orion.
Real-time collaboration. The Orion integrated platform allows you to calculate, visualize and analyze data, and collaborate instantaneously with your team members. No more dealing with file transfers and data formatting between applications.
Fast and easy implementation. Orion can be accessed anywhere using a web browser. With no specialized hardware or servers necessary, it is easy to get Orion up and running quickly.
Integrate your in-house and third-party tools. Orion’s open platform concept and use of Python allows for straightforward integration of vendor applications or your in-house tools.

Cost monitoring. With Orion, you can monitor your compute cost in real-time, down to the seconds and by the cents. You also can set cost thresholds and Orion will notify you before you hit the limit. Both features allow you to easily monitor budgets by projects.
Cost scheduler. You have the choice in Orion to schedule your calculations to run immediately on AWS on-demand instances or to run flexibly on the less-expensive AWS spot instances, saving you hundreds or thousands of dollars per calculations.
Cost optimization. Orion’s proprietary design searches for the best GPU, CPU, or GPU/CPU combinations to maximize your computational return on cost. Orion frees you to focus on your science instead of hardware.
Pay-per-use. Orion customers have found significant cost savings using the Orion cloud platform rather than maintaining their local hardware infrastructure (investment, maintenance, scalability, etc.).

Industry gold standard. Orion uses Amazon Virtual Private Cloud and S3 Cloud Storage, which is the industry gold standard for security. Your data always is secure, in-transit and in-storage.
Controlled access. In Orion, you fully control who has access to your data on a user or project level.
Vigilant monitoring. The OpenEye cloud team monitors your Orion infrastructure security 24/7.

View results from Floe calculations using interactive 3D visualization, 2D plotting, and an integrated spreadsheet.

Select Publications & Presentations

From those who trust the Orion Platform and Science Suites to run their most sensitive and mission-critical projects.

Orion ^® A Cloud-Native Molecular Design Platform, Jesper Sørensen, Caitlin C. Bannan, Gaetano Calabrò, Varsha Jain, Grigory Ovanesyan, Addison Smith, She Zhang, Christopher I. Bayly, Tom A. Darden, Matthew T. Geballe, David N. LeBard, Mark McGann, Joseph B. Moon, Hari S. Muddana, Andrew Shewmaker, Jharrod LaFon, Robert W. Tolbert, A. Geoffrey Skillman, Anthony Nicholls. First published: 19 January 2024
Virtual Screening in the Cloud: How Big Is Big Enough?, Christoph Grebner, Erik Malmerberg, Andrew Shewmaker, Jose Batista, Anthony Nicholls, and Jens Sadowski. Journal of Chemical Information and Modeling 2020 60 (9), 4274-4282
Comprehensive Assessment of Torsional Strain in Crystal Structures of Small Molecules and Protein–Ligand Complexes using ab Initio Calculations., Brajesh K. Rai, Vishnu Sresht, Qingyi Yang, Ray Unwalla, Meihua Tu, Alan M. Mathiowetz, and Gregory A. Bakken. Journal of Chemical Information and Modeling 2019 59 (10), 4195-4208.
On-Demand Webinar: Orion® - OpenEye’s cloud-native platform for molecular design., Presented by Matt Geballe, VP, Product.

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Orion - Science on a Cloud Platform