COVID-19 Hub

This Hub provides a community-driven data repository and curation service for molecular structures, models, therapeutics, and simulations related to computational research related to therapeutic opportunities for COVID-19 (caused by the SARS-CoV-2 coronavirus). This is a public process and we encourage people to not only submit data through Pull Requests or reaching out for assistance in uploading large quantities of data like trajectories. The hub is maintained and sponsored by The Molecular Sciences Software Institute (MolSSI) and BioExcel.

The data available and submitted through the Hub are meant to provide a central reference for the community simulation data at all levels of the simulation generation, running, and analysis stages. The nature of this pandemic requires rapid and flexible response. The Hub, and the data within are designed to get the information out quickly by providing the following information in a centralized location:

  • Structures, along with their provenance either manually modified or programmatically created
  • Models as extensions of the Structures which are ready to go in a drug discovery pipeline.
  • Therapeutics: Known small molecules, drug-likes, and other therapeutics which have been tested for treating this virus
  • Simulation Configuration Files: Everything needed to run the simulations, including specific program input files and any basic scripting to prepare or run post analysis.
  • Analysis Data, with all cross referencing to Hub tracked Structures, Models, and Simulations.
  • Trajectories with arbitrary storage provided by the AWS Open Data program.
  • Papers and citations.
  • Movies and renderings of Structures, Models, and Simulations
  • Algorithms: Well-validated and easily deployable algorithms such as functional Monte Carlo and machine learning methods and heuristic property calculators

For more information about our COVID-19 Hub, please checkout the link below: