Overview
This submission contains results for the top 286 molecules ranked using absolute binding free energy perturbation (FEP) simulations performed on the massively parallel Folding@home distributed computing platform. A full synopsis of the methods and analysis used can be found in our preliminary submission post:
https://discuss.postera.ai/t/foldingathome-absolute-fep-from-ligands-docked-to-fragment-bound-mpro-structures/1352
The final score is a free energy quantity: the more negative, the better. A linear function can convert this quantity to a standard-concentration binding free energy.
Note that these 286 compounds represent a snapshot (from 05-19-2020) of data that meet our convergence criteria. These simulations will continue to run on Folding@home and will be used for future analyses by our lab and made publicly available at a later date.
These results were unable to be uploaded to fragalysis, but can be found hosted on github at the link below:
https://github.com/FoldingAtHome/covid-moonshot/tree/master/folding-at-home_submissions/051920_submission
A full set of our results will also be uploaded to this repository soon, but the ones linked here are all non-covalent Moonshot submissions which match our criteria for convergence by this submission deadline.
The criteria is a Wang-Landau increment of less than 0.12 for the receptor-ligand systems (details can be found in the last forum post), and a negative computed free energy of binding.