Could ligand preparation be accelerated, e.g. using multiprocessing, when drug library is huge?

dptech-corp / Uni-Dock

Uni-Dock: a GPU-accelerated molecular docking program

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Could ligand preparation be accelerated, e.g. using multiprocessing, when drug library is huge? #44

Open yanze039 opened 1 year ago

yanze039 commented 1 year ago

Hi,

I'm using Unidock command line. I just found when the molecule library is in a huge number, the time for ligand preparation is too long and GPUs has nothing to do with it, which is resources low efficient.

Is it possible to seperate the processes into two CLIs? also when preparing ligands, CPU usage is not really high, maybe could we use multiprocessing to accelerate them?

Thanks

ysyecust commented 1 year ago

We appreciate your insightful suggestion. Optimizing this aspect of the design is indeed among our current priorities, and we are committed to implementing further refinements in the future to ensure the utmost quality and efficacy.