A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening. Gorgulla et al.
Published: 14 January 2021| Version 1 | DOI: 10.17632/knnpnsdpyn.1
Contributor:
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
Files
Steps to reproduce
Carrying out the virtual screenings as described in the referenced publication (Gorgulla et al., 2021).
Institutions
Dana Farber Cancer Institute, Harvard Medical School
Categories
Drug Discovery, Cloud Computing, Computer-Aided Drug Design, Screening, Virus Discovery, Computational Biology, Severe Acute Respiratory Syndrome Coronavirus 2, COVID-19