We are using the OpenEye OEDockingTK to perform ensemble docking of the updated list of all submissions to all active site and dimer interface fragment hit structures. All scripts and input/output files are in this repo:
The updated list of docked compounds can be found in this directory.
All compounds as of 18:36 PST March 31, 2020 have been redocked and scored.
This will be updated daily as new lists of submitted compounds are released.
Absolute alchemical free energy calculations for all compounds are being spun up on Folding@home right now by Matthew Hurley of the Voelz lab.