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...

Descripción completa

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

Internet

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

Ejemplares similares