How to get the docking result with various conformation.
SejeongPark8354 opened this issue · 2 comments
I'm currently conducting virtual screening much more efficiently thanks to your amazing development work, for which I'm very grateful. I have a question regarding my use of AutoDock-GPU.
Currently, I'm generating random conformers using rdkit and then performing UFF optimization before using them as input for AutoDock-GPU. Sometimes, the molecule conformations I obtain from the AutoDock-GPU docking results seem too limited.
Are there any settings changes or other approaches within AutoDock-GPU I could try, besides using a variety of conformations as input? Any advice you could provide on this matter would be greatly appreciated.
Hello, I suggest:
--nrun 256 --nev 64000 --rmstol 1.0
Thank you for your fast response.
I will try this.