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
- 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