We have developed a minimalist Python 3 workflow aimed at facilitating the repurposing of existing medicines for treating the COVID-19 infection.
The approach is highly flexible and modular and can be easily adapted to future pandemics and other target diseases.
It is a structure-based strategy that can be straightforwardly extended with lead-optimisation capabilities.
The code as well as the results, as per early June 2020, can be downloaded from GitLab.
Please have a look to the README and INSTALL files.
Further information will be added here when/if relevant.
Please, do not hesitate to contact us.