ADL: How do you use the score_only parameter in vina?
marroun.s at gmail.com
Mon Feb 10 07:15:10 PST 2014
I performed a rigid ligand docking using vina. The scores obtained in rigid
ligand docking are not directly comparable to those obtained by flexible
Therefore, I want to use the score_only parameter in order to obtain
"flexible ligand like" scores. How is this done?
Can I use the output of the rigid docking (all 20 poses) and rescore them
directly or do I have to split my output file into 20 and basically run a
docking with score_only for each?
Furthermore, do I have to redefine rotatable bonds for a given output pose
(by running the prepare_ligand.py script or through ADT?
More information about the autodock