Aggregating critical information to accelerate drug discovery for the molecular modeling and simulation community.
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).
Data contributions come from external researchers and groups at a roughly weekly cadence.
Most data will be in an open license provided by the contributing individual(s). Neither MolSSI nor BioExcel
hold the license(s) for data in the data set unless explicitly noted.
Data storage of for the MolSSI and BioExcel COVID-19 Hub. Includes atomistic structures (often as PDB),
refined models (as PDB or higher resolution molecular file types), simulations (file types a function of the
simulation program, usually compressed as zip or tarball), drug databases of conformers and tautomers
(primarily compressed mol2 files), and any additional supporting files necessary to reproduce or process the data
included in the the compressed package (e.g. simulation inputs).