epb378 / datamining_for_ligands

Datamining_for_ligands

Datamining and ranking of nanoparticle ligands for antiviral properties

The purpose of this notebook is to scrape the literature for references to nanoparticles, look in those articles for mentions of coordinating solvents, ligands, surfactants etc. Those chemicals will then be associated with a CIDS number, a SMILES formula, and then that SMILES will be turned into a 3D structure. That 3D structure will be docked with the spike glycoprotein of the Sars-COV-2 virus, which and the dockings will be scored. These scores will tell us the best ligands to coat nanoparticles with so that the nanoparticles bind effectively with the virus, and they can deactivate the virus.

The script ned_scrape3.py contains all the code needed to query the rsc search engine and then scrape the results of that search for chemicals in the same paragraph as your search terms. Please do not hesitate to get in touch with me if this is not clear or you need help deciphering my code or files!