Computational Selectivity Assessment of Protease Inhibitors Against SARS-CoV-2

This repository contains data generated and used in the publication Computational Selectivity Assessment of Protease Inhibitors Against SARS-CoV-2.

The repository contains the following data:

• Cosolvent contains the results of the cosolvent simulations
• Decoy_Dock contains the results of the enrichment analysis of the used targets
• Docking_Reversed contains the results from docking all compounds to the SARS-CoV-2 M^pro
• Docking_main contains the main docking results
• MMGBSA contains the results of the MM/GBSA calculations
• VTL contains the output generated by the VirtualToxLab
• Water_Hotspots contains the results of the water hotspot generation