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- Orion® Molecular Design Platform
- Small Molecule Discovery Suite
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.
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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…
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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 . . .
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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
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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.
Hit-to-Lead Identification
- Ligand- and Structure-Based Virtual Screening
- Ultra Large 3D Docking (Gigadock™ and Gigadock Warp)
- Extremely Fast 3D Shape Similarity Searching (FastROCS™)
- Large-Scale Library Enumeration
- 2D and 3D Similarity Searching (Molecule Search)
- Shape Alignment and Scoring (ROCS®)
- Electrostatic Similarity Searching
- Conformer Generation and Sampling
- Ligand-Guided Pose Prediction in Binding Sites
- Molecular Docking and Scoring
- Solvent Mapping and Thermodynamic Calculation
Lead Optimization
- Generative Library Enumeration
- Fragment Replacement and Scaffold Hopping
- Electrostatic Similarity Lead Hopping
- Structure-Based Optimization
- Off-Target Prediction
- Druggability Filter and Assessment
- Binding Affinity and Free Energies
- Docking, Ligand Posing, and Induced Fit Posing
- Short Trajectory MD and Analysis
- 3D-QSAR
Structural Biology and Biomodeling
- Automated Protein Preparation
- Structural Quality Assessment
- Molecular Dynamics (MD) with Force Fields Selections
- Protein-binding-sites Similarity Searching
- Cryptic Pocket Detection
- Membrane Permeability and Mechanism
- Protein Conformational Sampling
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)