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SARS-CoV2 billion-compound docking

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SARS-CoV2 billion-compound docking

https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_fa2418daad2b42f89bea3f819d7b07ae

SARS-CoV2 billion-compound docking

About this item

Full title

SARS-CoV2 billion-compound docking

Author / Creator

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) , Rogers, David M. , Agarwal, Rupesh , Vermaas, Josh V. , Smith, Micholas Dean , Rajeshwar, Rajitha T. , Cooper, Connor , Sedova, Ada , Boehm, Swen , Baker, Matthew , Glaser, Jens and Smith, Jeremy C.

Publisher

London: Nature Publishing Group UK

Journal title

Scientific data, 2023-03, Vol.10 (1), p.173-173, Article 173

Language

English

Formats

Articles

Publication information

Publisher

London: Nature Publishing Group UK

Subjects

More information

Scope and Contents

Contents

This dataset contains ligand conformations and docking scores for 1.4 billion molecules docked against 6 structural targets from SARS-CoV2, representing 5 unique proteins: MPro, NSP15, PLPro, RDRP, and the Spike protein. Docking was carried out using the AutoDock-GPU platform on the Summit supercomputer and Google Cloud. The docking procedure emplo...

Alternative Titles

Full title

SARS-CoV2 billion-compound docking

Authors, Artists and Contributors

Author / Creator

Identifiers

Primary Identifiers

Record Identifier

TN_cdi_doaj_primary_oai_doaj_org_article_fa2418daad2b42f89bea3f819d7b07ae

Permalink

https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_fa2418daad2b42f89bea3f819d7b07ae

Other Identifiers

ISSN

2052-4463

E-ISSN

2052-4463

DOI

10.1038/s41597-023-01984-9

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