Software / Service definition:
The Virtual Screening (VS) tool performs virtual screening of a set of small molecules on a specific site of a protein structure and returns the docked poses of these molecules sorted according to their binding score.
Usage in COVID19
The VS tool can enable researchers in the drug discovery field to conduct in silico experiments with a large number of potential drug compounds on the COVID-19's structural proteins and accelerate the discovery of potential drugs.
TBC. Possibly available via docker image download
Support point of contact
Petros Daras - email@example.com
Previous application scenario
This tool was previously used within "ATXN1-MED15 PPI" project, aiming to facilitate the discovery of small compounds that prohibit the dimerization of the AXH domain of the ATXN1 protein.
Free until end of pandemic as per WHO declaration