OpenEye Large Scale Floes Documentation
This Floe package contains floes for structure and ligand based virtual screening of large molecular libraries of billions of molecules, as well as floes for preparing large libraries for screening.
Contents:
- Tutorials
- Preliminary Setup Tutorial
- Dock Ten Million Molecules with Gigadock Warp and Analysis with FreeForm Consensus
- Dock One Million Molecules with the Gigadock Floe
- Cluster Hit List Poses from Gigadock
- FastROCS Plus with FreeForm Analysis
- FastROCS Plus with Docking and Consensus Score of Top Molecules
- Prepare Vendor Database for Gigadock and FastROCS
- How-to Guides
- Run Gigadock on Billions of Molecules
- Estimate the Cost of a Gigadock Run
- Determine if Gigadock Will Give Good Results with a Given Receptor
- Edit a Receptor
- Generate a Gigadock Hit List Dataset of More Than 10K Molecules
- Prepare Molecules in a CSV File for Gigadock and FastROCS
- Restart a Gigadock Job That Stopped Due to Cost
- Locate Gigadock and FastROCS Vendor Collections Prepared by OpenEye
- Explanations
- Openeye Large Scale Floes - Documentation
- Batch FastROCS
- Cluster Poses
- Collection Info
- Collection to File
- Collection to Hitlist Dataset
- FastROCS Cluster Heads
- FastROCS Plus
- Filter Collection
- FreeForm Pose
- Gigadock
- Gigadock Collection to Hi-res FastROCS Collection
- Gigadock Warp
- Gigadock Warp Classic
- Multi Query 2D Similarity
- Pareto Frontier Consensus
- Prepare Giga Collections
- Sample Collection
- Large Scale Floes Release Notes
- Legacy Release Notes
- 4.3.1 December 2025
- 4.2.4 March 2025
- 4.2.3 February 2025
- 4.2.2 January 2025
- 4.1.10 December 2024
- 4.1.7 July 2024
- 4.1.5 February 2024
- 4.0.2 September 2023 (Large Scale Floes Hotfix)
- 4.0.0 July 2023 (Orion Floe 2023.1 Release)
- 3.4.5 December 2022 (Orion 2022.4 Release)
- 3.3.4 September 2022
- 3.3.0 June 2022 (Orion 2022.2 release)
- 3.2.0 April 2022 (Orion 2022.1 release)
- 3.1.7 Dec 2021 (Orion 2021.2.1 release)
- 3.0.3 Oct 2021 (hotfix)
- 3.0.2 Jun 2021 (Orion 2021.1 release)
- 2.0.6 April 2021 (hotfix)
- 2.0.0 Nov 2020 (Orion 2020.3 release)
- 0.1.0 August 2020 (Orion 2020.2 release)