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COVID-19 Molecular Structure and Therapeutics Hub

bioinformatics biology coronavirus COVID-19 life sciences molecular docking pharmaceutical


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).

Update Frequency

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.


Managed By

Molecular Sciences Software Institute (MolSSI) and BioExcel

See all datasets managed by Molecular Sciences Software Institute (MolSSI)]( and [BioExcel.


How to Cite

COVID-19 Molecular Structure and Therapeutics Hub was accessed on DATE from

Resources on AWS

  • Description
    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).
    Resource type
    S3 Bucket
    Amazon Resource Name (ARN)
    AWS Region
    AWS CLI Access (No AWS account required)
    aws s3 ls --no-sign-request s3://molssi-bioexcel-covid-19-structure-therapeutics-hub/

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