During the docking study using MOE 2015 absolute configuration of isomers changed at the end of the experiment. which parameter in the software should be adjusted before docking ? as i need to differentiate the score of two isomers.
Martiniano Bello
Hi Abdelhalim,
Docking programs dont change ligand configuration, what you are observing at the end of your docking results are changes in ligand conformation.
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Abdelhalim Elgahamy
Thank you Dr. Martiniano . i get the idea. Actually i used two diastereomers (RS, SS) as ligands but at the end of docking ; All results contain SS isomer.
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