A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening. Gorgulla et al.

Published: 14-01-2021| Version 1 | DOI: 10.17632/knnpnsdpyn.1
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Description

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

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Steps to reproduce

Carrying out the virtual screenings as described in the referenced publication (Gorgulla et al., 2021).