Hey @Mathys, so maybe not directly answering your question but NVIDIA is optimizing a few drug design tools for even faster GPU execution using something they call NIMS: https://build.nvidia.com/models?filters=usecase%3Ausecase_drug_discovery. @Edmund and I are looking at how this can be run from within Nextflow the most efficiently at the moment. I agree that there is likely a lot of tools that can be GPU optimized. From what I have seen, a maybe even bigger trend seems to be rewriting old, crusty bioinfo tools in rust for better and faster execution. Would be cool to have a catalog of examples for old tools that were rewritten for GPU / Rust / something else efficient.

* cough* DupRadar * cough *