Orion Workflows
Introduction
This guide provides information on the ready-to-use workflows (floes) provided as Python packages by OpenEye.
The workflow packages are good starting points for those who want to pursue computational chemistry work in Orion® using ready-made components. They feature floes and cubes developed by OpenEye and partners on the Orion system. (For managed service customers, see the documentation for Python programmers for more information on developing your own floes and cubes with Orion Platform interfaces.)
These packages are licensed separately as suites. The suites are organized, usually with subordinate modules, to reflect the drug discovery process.
The format of this manual has been upgraded and redesigned to more closely model the drug discovery process. Each module will contain tutorials that will walk users through a progression of floes to perform a more complex workflow. Fully developed tutorials will be provided in the near future. In the interim, we offer a general sense of the progression of floes that can be used for your drug discovery needs.
The Small Molecule Discovery Suite includes three modules: Target Exploration, Hit Identification, and Lead Optimization. Most previous OpenEye floe packages exist within these new modules, although a few have been refactored into different packages or categories. In addition, some floes function across all modules.
- Release Highlights 2025.1.2
- Release Notes, Version 2025.1.2
- 3D QSAR Models Release Notes
- ChemInfo Hit ID Release Notes
- Classic Lead Optimization Release Notes
- Cryptic Pocket Detection Release Notes
- Format Conversion (ETL) Floes Release Notes
- Generative Design Floes Release Notes
- Large Scale Floes Release Notes
- Large-Scale Floes Hit-to-Lead Release Notes
- Machine Learning Model Building Floes Release Notes
- Molecular Dynamics Affinity Release Notes
- Molecular Dynamics Core Package Release Notes
- Protein Modeling Release Notes
- Small Molecule Modeling Release Notes
- Snowball Release Notes
- Utility Floes Release Notes
- Small Molecule Discovery
- Introduction
- Module-Level Tutorials for the Small Molecule Discovery Suite
- Target Exploration Module
- Hit Identification Module
- Lead Optimization Module
- Lead Optimization Overview Tutorial
- 3D QSAR Modeling Floes
- Classic Lead Optimization Floes
- Generative Design Hit-to-Lead Floes
- Generative Design Lead Optimization Floes
- Large Scale Floes Hit-to-Lead
- Machine Learning Model Building Floes
- Molecular Dynamics Affinity Package
- Permeability Floes
- Protein Modeling Floes
- Quantum Mechanics Psi4 Floes
- Small Molecule Modeling Floes
- AI Fold Floes
- Format Conversion
- Utility Floes
- Antibody Discovery Suite
- Partner Modules
- Cube Libraries