Large-Scale Floes Documentation
This 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. The Gigadock and FastROCS floes are central components of this package.
- Tutorials
- Dock Ten Million Molecules with Gigadock Warp and Analysis with Freeform Consensus
- Dock One Million Molecules with Gigadock Floe
- Cluster Hit List Poses from Gigadock
- View Results
- 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
- Explanations