An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

13 May 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


SARS-CoV-2 recently jumped species and rapidly spread via human-to-human transmission to cause a global outbreak of COVID-19. The lack of effective vaccine combined with the severity of the disease necessitates attempts to develop small molecule drugs to combat the virus. COVID19_GIST_HSA is a freely available online repository to provide solvation thermodynamic maps of COVID-19-related protein small molecule drug targets. Grid Inhomogeneous Solvation Theory maps were generated using AmberTools cpptraj-GIST and Hydration Site Analysis maps were created using SSTmap code. The resultant data can be applied to drug design efforts: scoring solvent displacement for docking, rational lead modification, prioritization of ligand- and protein- based pharmacophore elements, and creation of water-based pharmacophores. Herein, we demonstrate the use of the solvation thermodynamic mapping data. It is hoped that this freely provided data will aid in small molecule drug discovery efforts to defeat SARS-CoV-2.


Solvation Thermodynamics
Protein Solvation
Drug Discovery
Drug Design
Virtual Screening
Rational Modification
Lead Drug Design
Main Protease Mpro

Supplementary materials

2020-05-11-COVID-19 ChemRxivSubmit 2

Supplementary weblinks


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