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SARS-CoV2 billion-compound docking

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 supercomp...

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Detalles Bibliográficos
Autores principales:	Rogers, David M., Agarwal, Rupesh, Vermaas, Josh V., Smith, Micholas Dean, Rajeshwar, Rajitha T., Cooper, Connor, Sedova, Ada, Boehm, Swen, Baker, Matthew, Glaser, Jens, Smith, Jeremy C.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2023
Materias:	Data Descriptor
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10044124/ https://www.ncbi.nlm.nih.gov/pubmed/36977690 http://dx.doi.org/10.1038/s41597-023-01984-9

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