ligand preparation + binding energies and VDW/HB scores

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GiovanniRoviello
Posts: 1
Joined: Thu Dec 02, 2021 3:19 pm

ligand preparation + binding energies and VDW/HB scores

Post by GiovanniRoviello »

Dear All,


1-Is it necessary to add H to ligand structures before docking? I tried both with and without and results are not the same

2-is it possible to get binding energies (kcal/mol), and the VDW and HB scores after each docking? I see mentioned these two latters but I do not see the numeric values and the 3 equations have more than 3 unknowns

Thank you!
xiaogenz
Posts: 129
Joined: Sun Apr 25, 2021 12:02 am

Re: ligand preparation + binding energies and VDW/HB scores

Post by xiaogenz »

Thank you for your questions. The ligand should be adder H atoms because the docking score is related the item. We hope EDock software is helpful for your project.
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