COVID-19 Molecular Structure and Therapeutics Hub

Aggregating critical information to accelerate COVID-19 drug discovery for the molecular modeling and simulation community.

What is this hub about?

This site 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). For more info about this project, see the about page. This is a public process and we encourage people to not only submit data through Pull Requests or the Large Data Submission Request form, but we also encourage people to be part of our Review Teams and help look over the data. For instructions on how to contribute, please see the contributing page.

Quick Terminology [Full Glossary]:

• Targets: The biological mechanisms and functions which can be exploited to reduce, prevent, or treat the virus.
• Proteins: The biological proteins associated with the SARS-CoV-2 virus and host.
• Structures: Data defining structures determined by experimental methods and referenced via a unique identifier such as a PDB ID.
• Models: Derived, integrated, or refined structures from multiple data sources prepared for different computational tasks.
• Therapeutics: Molecules, drugs, antibodies, peptides, etc. which implement targets.
• Simulations: The datasets produced as a result of applying the models to different scientific techniques.
• Links: External structures, models, drug libraries, and other resources