Protein-Ligand bound configurations

[alexberlaga]

Hi GenMol Team,

Really great work on the lead optimization task. I noticed that you did some docking within your lead optimization process where you compared the calculated docking energies to that of known molecules. Do you happen to have structure files of the molecules in your actives.csv bound to your proteins of interest? If so, how did you select these molecules and obtain these files?

Thank you very much!