Virtual Screen 10
Protein index: 5
Protein name: nsp3-macrodomain
Alternative protein names: Phosphatase, (macro) X domain
Target site: Active site
Used structure: 6w6y chain A (closed active site)
Compounds screened: >1B (Enamine REAL database), >10 million (ZINC 15 in-stock compounds)
Resources
- Interactive table with top 1000 hits, including docking poses
- Top 1 million hits (i.e. the top ~0.1 % of the virtual hits)
This file is a csv file, which can be opened with any text editor or with DataWarrior.
Please note that this list is completely unfiltered, and needs to be postprocessed (e.g. it can contain undruglike compounds from the ZINC library at the to of the ranking).
Virtual Screen 11
Protein index: 5
Protein name: nsp3-macrodomain
Alternative protein names: Phosphatase, (macro) X domain
Target site: Active site
Used structure: 6w6y chain B (open active site)
Compounds screened: >1B (Enamine REAL database), >10 million (ZINC 15 in-stock compounds)
Resources
- Interactive table with top 1000 hits, including docking poses
- Top 1 million hits (i.e. the top ~0.1 % of the virtual hits)
This file is a csv file, which can be opened with any text editor or with DataWarrior.
Please note that this list is completely unfiltered, and needs to be postprocessed (e.g. it can contain undruglike compounds from the ZINC library at the to of the ranking).