VIGNESHinZONE / Repurposing-Commercially-available-drugs-for-inhibition-of-the-coronavirus-using-Machine-Learning

Repurposing-Commercially-available-drugs-for-inhibition-of-the-coronavirus-using-Machine-Learning

The molecular structures must be encoded into a representation that is suitable to be used as input to a Machine Learning model. We experimented with three such representations:

1. Pharmacophore
   
2. Morgan
   
3. Graph fingerprints
   

We achieved the best performance with Pharmacophore and Morgan representations, so we give specific attention to models using these representations in this paper.