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DeltaGroupNJUPT / Vina-GPU

A heterogeneous OpenCL implementation of AutoDock Vina
Apache License 2.0
83 stars 20 forks source link

Paramters to support docking with macrocycles #30

Closed JSLJ23 closed 1 year ago

JSLJ23 commented 1 year ago

Hi,

Just wondering if there were any other flags or special config arugments to better support docking compounds with macrocycles? The failure rate for docking macrocycle compounds is pretty high ~14%. Is there anything more than the default parameters that might help bring this docking failure rate down?

Thank you.

Glinttsd commented 1 year ago

Hi, sure, you can either try increasing search_depth and thread, which will perform more optimization on searching the best comformation, or try to narrow down size_x/y/z, which will help decrease the difficulty of finding the best position. Hope them help.

JSLJ23 commented 1 year ago

Ok I will give that a shot, thank you!