These projects retrospectively benchmark the accuracy of our relative free energy calculations against SARS-CoV-1 Mpro (main viral protease) to give the COVID Moonshot chemists an idea of what accuracy to expect for newly proposed compound modifications for SARS-CoV-2 Mpro.
They use the new core22 0.0.11 release, which adds support for compressed (.bz2 or .gz) XML files for both input and output, which saves a bunch of space on our servers.
For more information, check out
- The COVID Moonshot: https://covid.postera.ai/covid
- Folding@home blog post about the COVID Moonshot: https://foldingathome.org/2020/05/28/th ... -moonshot/