mrauha/covid19_drugs

Some studies of COVID-19 drugs

Disclaimer: This is not my area of expertise. I'm not a medicinal chemist

I'm doing some studies on small-molecule drugs for COVID-19. I'll report some of my findings here.

Log

• 18.3.20
  • 2D structures for 11 antivirals presented here

• 19.3.20
  • For each antiviral, I searched Pubchem Compound database (103M molecules) for structures that have Tanimoto coefficient of RDKit topological fingerprints > 0.7.
  • The similar molecules for each antiviral are in similar_mols.tar.gz, similar_mols/<antiviral_name>.sims.
  • The code is hacky & uncommented, will clean later on