ADL: Virtual screening with Autodock

James Starlight jmsstarlight at
Tue Sep 15 02:13:11 PDT 2020

Hello there
I am performing virtual screening of millions of small compounds
docked to several receptors. As the result of 20 repetitions normally
carried out for each complex, I get either a ligand pose with the
lowest energy within a small cluster (a few poses) or alternatively a
"larger" cluster (containing several similar poses) possessing higher
free energy. What of these two outputs could be taken into account,
assuming that I am dealing with HT blind docking runs? Does the
distribution of the cluster correspond implicitly to the entropy term
of dG (taking into account flexibility of the ligand)??
Many thanks in advance !
Sincerely yours,
prof. James St.

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