Collection of free energy calculation data run on FoldingAtHome during the COVID Moonshot.
Contents:
moonshot_pred_vs_measured_DG.ipynb: notebook to generate all files in this repository. This involves downloading from a collection of AWS S3 URLs and plotting/statistics of predictions versus experimental measures.paths_to_fah_aws_landings.txt: paths to retrieved F@H Moonshot sprint dashboards hosted on AWS.fecs_predictions_with_expt.csv: Free energy predictions with experimental measures to compare against (n=1341).fecs_predictions_all.csv: All retrieved free energy predictions done on F@H during Moonshot (n=22518)../structures/: tarballs of retrieved docked ligands and Mpro structures used for free energy simulations.