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All Projects → FoldingAtHome → Coronavirus

FoldingAtHome / Coronavirus

[email protected] COVID-19 efforts

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[email protected] COVID-19 efforts

This repository will contain all input files and generated datasets for the [email protected] efforts to better understand how the SARS-CoV-2 virus that causes COVID-19 can be targeted with small molecule and antibody therapeutics.

This repository will be continuously updated to share results that are being generated on [email protected] You can follow along with news updates on the [email protected] blog and [email protected] twitter feed.

More information on this project can be found on this [email protected] news post.

How to contribute

You can help out by downloading the [email protected] client to your computer, installing it, and selecting "COVID-19" from the Web Control panel:

We're especially in need of more donors with GPUs to help out, and all our GPU projects are devoted to potential drug targets for COVID-19 right now. For more information about [email protected], check out https://foldingathome.org

Questions or feedback about running [email protected]

We need to keep the GitHub issue tracker clear for scientific collaborators to discuss input files and data, so please carefully route your questions or feedback as below:

  • For questions about installing or running the [email protected] client software or the science behind our projects, please use the Folding Forum. A large community of folks can help answer your questions rapidly!
  • For bug reports with the client (with complete steps to reproduce), please use the [email protected] client issue tracker
  • For other labs working on COVID-19 targets, please use the issue tracker for this project to ask questions

Thanks so much for your help as we deal with the very large influx of interest!

License

All scripts, datasets, and documentation are permissively and openly licensed consistent with Victoria Stodden's Reproducible Research Standard to ensure that they can be maximally reused, modified, and redistributed.

Datasets

All MolSSI COVID-19 Molecular Structure and Therapeutics Hub, created in partnership with the Molecular Sciences Software Institute (MolSSI).

Participating laboratories

How to contact / collaborate with us

Collaborators

  • DiamondMX has carried out a fragment screen against the SARS-CoV-2 main viral protease that has generated many new X-ray structures with small molecules bound posted openly to advance the development of tool compounds and potential small molecule therapeutics. They are actively looking for funds for purchasing new compounds to screen to elaborate on these initial hits.

Contributors

  • John Chodera (Memorial Sloan Kettering Cancer Center)
  • Matthew Hurley (Temple University)
  • Vincent Voelz (Temple University)
  • Rafal Wiewiora (Tri-Institutional Graduate Program in Chemical Biology)
  • Ivy Zhang (Computational Biology and Medicine Graduate Program)
  • Mick Ward (Washington University in St. Louis)

Workflow

  1. Prepare input files for simulations on [email protected] (Available in system_preparation/)
  2. Run simulations (IN PROGRESS)
  3. Analyze simulations (COMING SOON)
Note that the project description data, including the texts, logos, images, and/or trademarks, for each open source project belongs to its rightful owner. If you wish to add or remove any projects, please contact us at [email protected].