A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening. Gorgulla et al.
The top 1 million hits of the 45 virtual screenings carried out for 40 different target sites related to COVID-19. The hit lists are unfiltered, and needs to be processed/filtered when used for drug discovery. For each virtual screening a CSV file was created and compressed into a ZIP archive. The CSV files contain the compound catalog IDs, the SMILES, and the docking scores. This data is part of the publication 'A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening', Gorgulla et al., iScience 2021, https://doi.org/10.1016/j.isci.2020.102021
Steps to reproduce
Carrying out the virtual screenings as described in the referenced publication (Gorgulla et al., 2021).