Caution: None of the compounds here are intended for human consumption. These are compounds for researchers and experimental investigations by the scientific community.
We have carried out a large number of ultra-large virtual screens against 17 important SARS-CoV-2 proteins, covering a total of 40 different sites among those 17 proteins.
The drug discovery platform which we have used is VirtualFlow.
We are making available the following datasets:
- An interactive table (for ultra-large virtual screen) containing the top 1000 hits. This interactive table allows to
- interactively filter the hits
- see important properties of each hit
- follow the link to the original catalog/or vendor of the compound
- visually explore the virtual hits in a 3D molecular viewer (Mol*) docked to the receptor structure
- The top 1 million hits (i.e. the top ~0.1 % of the virtual hits) downloadable as molecular database files (in the free DataWarrior format)
- Special datasets, such as lists of world-approved drugs among the virtual hits
To cite our work, please reference
- Gorgulla, C., Padmanabha Das, K. M., Leigh, K. E., Cespugli, M., Fischer, P. D., Wang, Z.-F., Tesseyre, G., Pandita, S., Shnapir, A., Calderaio, A., Gechev, M., Rose, A., Lewis, N., Hutcheson, C., Yaffe, E., Luxenburg, R., Herce, H. D., Durmaz, V., Halazonetis, T. D., … Arthanari, H. (2021). A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening. IScience, 24(2), 102021. https://doi.org/10.1016/j.isci.2020.102021
A commercial service for ultra-large virtual screenings based on VirtualFlow is available via the company Virtual Discovery, Inc.