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
  • Dock Ten Million Molecules with Gigadock Warp and Analysis with Freeform Consensus
  • Dock One Million Molecules with Gigadock Floe
  • FastROCS Plus with Freeform Analysis
  • FastROCS Plus with Docking and Consensus Score of Top Molecules
  • Prepare Vendor Database for Giga Docking and FastROCS
• How-to Guides
  • Run Giga Docking on Billions of Molecules
  • Estimate the cost of a Giga Docking Run
  • Determine if Giga Docking Will Give Good Results with a Given Receptor
  • Edit a Receptor
  • Generate a Giga Docking Hit List Datast of More Than 10K Molecule
  • Prepare Molecules in a CSV File for GigaDocking and FastROCS
  • Restart a Giga Docking Job That Stopped Due to Cost
  • Get Access To Full Vendor Giga Docking Collections Prepared by OpenEye
• Floe Reference Material
  • Gigadock
  • FastROCS Plus
  • Batch FastROCS
  • Prepare Giga Collections
  • Filter Collection
  • Collection to Hitlist Dataset
  • FreeForm Pose
  • Cluster Poses
  • Collection Info
  • Sample Collection
  • Collection to File
  • Gigadock Collection to Hi-res FastROCS Collection
  • Pareto Frontier Consensus
  • Multi Query 2D Similarity
• Explanations
  • Gigadock Warp Details
  • Datasets vs. Files. vs. Collections
  • Control the Cost of a Giga Docking Run
  • Giga Docking Cost Threshold
  • FastFred
  • Pareto Frontier Explanation
• Release Notes
  • 4.0.0 July 2023
  • 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)