Orion Molecular Design Platform

The Orion Molecular Design Platform, developed by OpenEye Scientific (now part of Cadence), is a cloud-native computational chemistry platform purpose-built for drug discovery. It enables scientists to perform large-scale virtual screening, molecular simulation, and lead optimization entirely through a web browser — with no software installation or local hardware required. Orion is trusted by computational chemistry teams at organizations including Sygnature Discovery, Eurofins Beacon Discovery, and Mirati Therapeutics to support virtual screening and integrated drug discovery projects.

Orion combines OpenEye's industry-leading 2D and 3D computational tools with the scalability of cloud infrastructure, providing everything needed to calculate predictions, analyze results, share conclusions, and make decisions from a single browser-based interface. The platform is backed by rigorous scientific validation and peer-reviewed publications, making it suitable for the most sensitive and mission-critical research workflows.

Core Platform Capabilities

• Proprietary cloud resource scheduler for optimized compute allocation
• Workflow-based convenience through pre-built and fully customizable Floes and Cubes
• Flexibility to integrate in-house or open-source tools via Python
• Intuitive file-based system for organizing and managing data
• Browser-based user interface with real-time collaboration features
• Robust 3D visualizer with interactive analysis and customizable views
• Unlimited on-demand hardware via Amazon Web Services (AWS) and Cadence OnCloud resources

Scientific Workflows and Applications

• Ligand-based and structure-based virtual screening at ultra-large scale
• Molecular dynamics (MD) simulations and free energy predictions
• Quantum mechanics calculations, including large-scale quantum chemistry via the Orion Gaussian Module
• Ultra-fast 2D and 3D search across billions of molecules
• Sequence analysis for antibody discovery (NGS and Sanger)
• Crystal structure prediction and polymorph identification via the Formulations Suite
• Target modeling including cryptic pocket detection, crystal ligand refinement, binding site comparison, and protein dynamics
• Hit-to-lead workflows including shape-based searching and ligand-based docking
• Lead optimization via fragment replacement, scaffold hopping, solvent effect optimization, affinity calculation with entropy correction, and free energy calculation
• Antibody modeling including 3D structural modeling and biophysical property calculation
• Membrane permeability coefficient calculation with kinetic insight into passive permeability mechanisms
• Sketch-and-Search molecule search directly from the browser for scaffold hopping and analog finding

Orion Science Suites

• Orion Small Molecule Discovery Suite: Structure- and ligand-based design, quantum mechanics, cheminformatics, and AI/ML tools for target identification, virtual screening, hit-to-lead, and lead optimization
• Orion Antibody Discovery Suite: Computational sequence analysis and 3D structural modeling to identify potent antibody leads while minimizing liabilities
• Orion Formulations Suite: Crystal structure prediction to identify all possible polymorphs of a compound and assess their stability and properties
• Orion Gaussian Module: Enabling large-scale quantum chemistry calculations on the cloud
• Custom suites can also be created using preferred OpenEye solutions or in-house and third-party tools via the open Python-based platform

Ready-to-Use Scientific Data Resources

• Access to more than 24 billion stereoenumerated molecules from reputable commercial vendors and public databases, ready for 2D and 3D search
• Over 100,000 pharmaceutically relevant protein crystal structures representing more than 16,000 targets from the Protein Data Bank (PDB) and AlphaFold, curated and prepared for docking and visualization
• Protein binding site comparison against over 200,000 known and over 2 million putative binding sites for off-target effect analysis and structure-activity relationship transfer
• MacroMolecular Data Service (MMDS) for organizing protein structural data and assessing protein model quality
• More than 100 ready-to-use Orion Floes and Cubes covering a broad range of modeling needs

Trusted Science Highlights

• Gigadock™ (3D docking) and FastROCS™ (3D shape searching) set the industry standard for ultra-large-scale screening, enabling docking and searching from tens of compounds to billions
• Integration with NVIDIA Inference Microservices (NIMs) to streamline workflows and accelerate AI-driven molecular modeling
• All OpenEye science has undergone rigorous validation and peer review prior to deployment on the platform

Usability and Collaboration

• No specialized hardware or servers required — accessible from any web browser, anywhere, at any time
• Real-time collaboration allowing teams to calculate, visualize, and analyze data instantaneously without file transfers or data reformatting
• Seamless integration of third-party and in-house tools through Orion's open Python-based platform
• Turnkey solutions as well as fully customizable Floes and Cubes for flexible workflows

Cost Controllability

• Real-time compute cost monitoring down to the second and cent, with configurable cost threshold notifications for project-level budget management
• Choice to run calculations immediately on AWS on-demand instances or on lower-cost AWS spot instances for significant savings
• Proprietary cost optimization engine that selects the best GPU, CPU, or GPU/CPU combination to maximize computational return on investment
• Pay-per-use model eliminates the need for capital investment in and maintenance of local hardware infrastructure

Security

• Built on Amazon Virtual Private Cloud and S3 Cloud Storage, the industry gold standard for data security in transit and at rest
• Granular access control at the user and project level
• 24/7 infrastructure security monitoring by the OpenEye cloud team

Orion is deployed as a fully cloud-native platform leveraging AWS and Cadence OnCloud, an Infrastructure-as-a-Service offering that provides GPU resources specifically optimized for molecular modeling, virtual screening, and computational chemistry. This allows organizations to scale resources seamlessly without managing physical hardware, and to combine Orion's scientific tools with Cadence OnCloud's infrastructure to enhance productivity and advance drug discovery research.