In molecular docking, the ligand usually inhibits the target protein. However, in my case, I want the ligand to uninhibit the target protein; it means that the ligand is boosting the performance of the target protein. I specifically use AutoDockVina to perform the molecular docking and the results usually show the inhibition constant or Ki. Is there any way to change that into uninhibition (encouraging/boosting the target protein)? Thank you.
Martin Klvana
Docking scores predict the protein-ligand binding affinity, not the effect of the protein-ligand complex formation on the protein function. A small structural difference in the ligand may change the mode of action from inhibition to activation or vice versa without affecting the binding affinity.
1 votes
1 thanks
- Badges
- Science topic
- Similar topics
- Analytical Chemistry
- Extraction
More Renault Tjandera's questions See All
Similar questions and discussions