Question: In molecular docking (autodock4), how to choose the best pose of docked state (from the clusters) for MD simulations?
gravatar for cnrahul
5 months ago by
cnrahul0 wrote:

I got 5 confirmations of ligands (from clustering histogram) in docking, which among the 5 should be taken for simulation. The 5 conformations in the cluster, with the highest binding energy (lowest Ki). My doubt is among these five poses/conformations, how to choose that pose for further simulation or can I choose any pose for that ? Since am a beginner in this, hope you ll help me out.

autodock cluster • 299 views
ADD COMMENTlink modified 5 months ago by GenoMax96k • written 5 months ago by cnrahul0
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