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DeltaGroupNJUPT / Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening
Apache License 2.0
42 stars 12 forks source link

QuickVina-W blind docking supported? #31

Open daheym opened 1 month ago

daheym commented 1 month ago

Hi, thanks a lot for making your code accessible!

I was wondering if your implementation of QuickVina-W supports blind docking? In the QuickVina-W docs it says to set the docking box to WIDE, but I did not find anything about this option in your QuickVina-W options. Thanks

Glinttsd commented 4 weeks ago

Hi, blind docking is not supported in QuickVina-W in the case that the docking box is way too large.

You can use COACH-D to first identify the potential docking box and perform docking accordingly.