Entering edit mode
3 months ago
mthm
▴
50
I am trying to find a way to parallelize docking multiple receptors (GPCR) to a list of ligands. I have tried GLIDE using virtual workflow but it still needs manual preparation of grids and I have 150 proteins. I saw a brief documentation for xglide that should prepare the ligands and grid automatically, but doesn't seem to work properly. I also stumbled upon POAP that automize parallel virtual screening and presumably doable on multiple receptors but I am not sure yet cause I got stuck at the ligand preparation step with errors.
If anyone has input or ideas with this regard, it will be welcomed. thanks
