Virtual Screen 5
Protein index: 1
Protein name: ACE2
Alternative protein names: Angiotensin-converting enzyme 2
Target site: Dynamic pocket 2 besides spike RDB binding region
Used structure: DE Shaw MD simulation 10875754 frame 5273}
Compounds screened: >1B (Enamine REAL database) , >10 million (ZINC 15 in-stock compounds)
Resources
- Interactive table with top 1000 hits, including docking poses
- The top 1 million hits (i.e. the top ~0.1 % of the virtual screening 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).