Trusted Science. Delivered the Way You Need.

The Orion^®
Small Molecule Discovery Suite

Ligand- and Structure-Based Modeling

Rooted in science, optimized for performance. The Small Molecule Discovery Suite in Orion provides a complete range of easy-to-use ligand-based and structure-based modeling workflows for all your therapeutic project needs.

Increase the hit rate of your virtual screen, optimize affinity of your lead candidates, predict off-target effects early in discovery, and much more.

All functionality is accessible from the convenience of your web browser. You can build models, calculate, and analyze your results, as well as share, visualize, and discuss data with your colleagues in real-time. Collaboration has never been easier.

The Orion Small Molecule Discovery Suites (v 2024.2) includes:

Stereochemistry – Improved support for enhanced stereo (CXSMILES) allowing capture of the state of knowledge about a molecule's stereochemistry during compound registration and database processing.
Molecular Overlay – Improved EON floe provides substantial acceleration for molecular alignment driven by shape and electrostatics.
MD and Binding Affinity – New automated hub selection in Non-Equilibrium Switching Star Maps creates fewer edges, thus reducing compute cost while retaining similar accuracy.
Protein Binding Sites Comparison – Improvements in SiteHopper have resulted in substantial speedups and cost reduction for searches. Databases of experimental (200k) and predicted (over 2 M) binding sites can now be searched in only minutes.
And much more…

The Orion Small Molecule Discovery Suites (v 2024.1) includes:

Cryptic Pocket Detection – The new automated, end-to-end cryptic pocket detection Floe, which performs probe occupancy analysis and makes calculations easier for novice users. Improvements to the pocket analysis Floes provide greater control for expert users.
MD and Binding Affinity – Users have additional edge mapper options for connecting ligands in binding free energy calculations, including OELOMAP, Single-hub Star Map, and Binary Star Map. Optimized performance for Nonequilibrium Floes results in a 50% reduction in compute cost while retaining similar accuracy.
And much more . . .

The Orion Suites and Modules (Version 2023.2.1) release includes:

AI Enhanced Docking – Search billions of compounds with Gigadock Warp using AI and save up to 40% in compute cost (compared to the previous version).
3D QSAR Modeling – QSAR models for binding affinity with 3D ligand structure-based descriptors.
Sequence to Structure – Perform de novo protein structure prediction from primary sequence using the available (open source) OmegaFold.
MD and Binding Affinity – Flexibility to add user-generated bespoke force field into MD and the use of star-shaped map for transformations in binding free energy calculations.
Optimized Performance – Perform fragment-based design faster and at larger scale with the improved BROOD and CHOMP Floes.
And much more. . .

With the Orion Small Molecule Discovery Suite, you get:

Robust science in easy-to-use workflows. Leverage trusted OpenEye science from ready-to-use Orion workflows (Floes)
Convenience. Access drug discovery modeling workflows for data preparation, modeling, and analysis from a unified web environment
Sketch and search. Orion Molecule Search offers 2D and 3D search of commercially available compounds from various vendors all in one place — no need to visit multiple sites or prepare databases.
Time and cost savings. Save time and money with workflows that are optimized for speed, cloud performance, and cost efficiency
No restrictions. Tackle your most challenging therapeutic projects without licensing restrictions on the number of modeling tasks you perform or the size of your calculations

Watch the on-demand webinar on the Overview of Orion Small Molecule Discovery Suite

: 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

Workflows for All Stages of Drug Discovery

The Orion Small Molecule Discovery Suite provides easy-to-use automated Floes (guided workflows) for all stages of drug discovery.

Target Exploration

Automated Protein Preparation
Structural Quality Assessment
Protein-binding-sites Similarity Searching (SiteHopper)
Cryptic Pocket Detection
Sequence-to-Structure

Hit Identification

Lead Optimization

Generative Library Enumeration
Fragment Replacement and Scaffold Hopping
3D-QSAR
Electrostatic Similarity Lead Hopping
Off-Target Prediction
Property Filters and Assessment
Binding Affinity and Free Energies
Docking, Ligand Posing, and Induced Fit Posing
Membrane Permeability and Mechanism
Short Trajectory MD and Analysis
Molecular Dynamics (MD) with Force Fields Selections

Cheminformatics, Data Preparation, and Analysis

Tautomers and Charges Assignments
Data and Files Conversions
Automated Preparation for Large Databases
Dataset Similarity and Clustering
Enumerate Ionization State(s) with Multistate pKa Model

Quantum Calculations

Psi4-based Energy Calculations and Geometry Optimization
Support in a variety of solvent models
Analyze torsion profiles
Generate conformer ensembles
Gaussian Module (with additional licensing)

Curated Database Searching

Machine Learning

Delivered the Way You Need.

Orion^® Web-Based Cloud Platform

All you need is a web browser. No hassle with hardware maintenance or data backups. Convenient access to on-demand compute resource. Very flexible.

Desktop and Linux Applications

When you prefer software applications on your local hardware. We support Linux, Windows, or macOS-based systems. Your choice.

Development Toolkits

Creating your own modeling and cheminformatics custom solutions and services was never easier. Get creative.

Consulting Services

Leverage our scientific team’s expertise with many decades of experience in pharmaceutical research. Let us solve your most challenging therapeutic discovery needs. Together.