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Dear Hasina

Hope you are doing well. The main difference is ProteinPlus software use optimized based on autodock vina. So ProteinPlus analysis is kinda more accurate compared to autodock vina.

Regards

Marzan

Hello Marzan,

I'm doing Well thnx i hope you too. Thnx for your response. But i want to know when we can say that the docking is good according to the drug score?

Thnx Annemarie Honegger for your response.

Dear Hasnia Abdeldjebar

Sorry for the late reply. Actually, we can't claim a docking a good/bad docking only by analyzing the global binding energy of docking ( docking score).

There are some other factors like IC50 value of the ligand, size of ligand, molecular simulation, size docking pocket, presence/absence of allosteric side, ligand binding to the pocket or not, interaction residue.

For example, if you find a docking score of -100 KJ, it can be a good/best docking score. Still, if the 3D position of the ligand tels that the ligand does not reside in the binding pocket well or the IC50 value of the ligand is not that good or the binding interaction residues are histidine-excluding then the docking is not satisfactory, does not matter how big the docking score is!

I think this may help you. Hope to hear from you soon.

Thanks!

hello abbullah,

I hope you are doing well. thanks a lot for your answer. it really helped me to understand the principle of docking. Thanks again .

Best regards