1060 AI Discovery

Case Study 2

To find drugs that may treat COVID19 infections, the SARS-COV-2 3CL protease has been targeted.  Here, we run the AI hit finding program to look for possible new compounds that block activity.

Ligand from PDB 7E18 structure

AI generated compounds with stronger docking energies

The new compound hits can now be worked into stronger leads using these predicted structures.