COVID-19 Molecular Structure and Therapeutics Hub

bioinformatics biology coronavirus COVID-19 life sciences molecular docking pharmaceutical

Description

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.

License

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.

Documentation

https://covid.molssi.org/

Managed By

Molecular Sciences Software Institute (MolSSI) and BioExcel

See all datasets managed by Molecular Sciences Software Institute (MolSSI)](https://molssi.org/) and [BioExcel.

Contact

info@molssi.org

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)
    arn:aws:s3:::molssi-bioexcel-covid-19-structure-therapeutics-hub
    AWS Region
    us-east-1
    AWS CLI Access (No AWS account required)
    aws s3 ls s3://molssi-bioexcel-covid-19-structure-therapeutics-hub/ --no-sign-request

Edit this dataset entry on GitHub

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