How to use docking programs not in the choice list? (Autodock-GPU)

VirtualFlow / VFVS

VirtualFlow for Virtual Screening

GNU General Public License v2.0

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How to use docking programs not in the choice list? (Autodock-GPU) #19

Closed To-phoenix-zhw closed 10 months ago

To-phoenix-zhw commented 2 years ago

As mentioned in the original article, “VirtualFlow is able to use a variety of the most powerful docking programs.”Is it possible to connect to the VF platform via Autodock-GPU (https://github.com/ccsb-scripps/AutoDock-GPU) ? If so, by what steps? Thanks!

cgorgulla commented 2 years ago

We have just added AutoDock GPU to VirtualFlow. We will update the code in the GitHub repo in a few days, stay tuned :-)

JoshuaMeyers commented 1 year ago

Hi Guys, nice tool! I am also interested in adding a docking program (but not AutoDock-GPU). In my case it would be a commercial system such as GOLD, Glide or OEDocking - I am happy to implement myself but would it be possible to add some notes on how this could be achieved (or if its possible)?

Many thanks in advance

akshat998 commented 10 months ago

Hi @JoshuaMeyers,

We are sorry for the late response. Could you please review the VFVS-2 branch of our repository? We have recently integrated GOLD and Glide into this branch (just docking; scoring functions still need to be merged in). It's important to note that both methods necessitate licenses, which users need to acquire and install independently :)

Best regards, Akshat