COVID-19 Molecular Structure and Therapeutics Hub

Stream data with DDA:

from dagshub.streaming import DagsHubFilesystem

fs = DagsHubFilesystem(".", repo_url="https://dagshub.com/DagsHub-Datasets/molssi-covid19-hub-dataset")

fs.listdir("s3://molssi-bioexcel-covid-19-structure-therapeutics-hub")

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).

Contact:

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.

Managed By:

MolSSI

Resources:

1. resource:

   • 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).

   • ARN: arn:aws:s3:::molssi-bioexcel-covid-19-structure-therapeutics-hub

   • Region: us-east-1

   • Type: S3 Bucket

Tags:

aws-pds, biology, bioinformatics, coronavirus, COVID-19, life sciences, molecular docking, pharmaceutical