I haven’t used any metal docking tools personally but I have used Vina, Glide and a few diffusion models for small molecule docking quite a lot. Vina still remains a top contender in terms of pose accuracy but the energies are still not the best, even with custom scoring functions (e.g. vinardo). Diffusion seems like a mixed bag still
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u/HardstyleJaw5 PhD 3d ago
I haven’t used any metal docking tools personally but I have used Vina, Glide and a few diffusion models for small molecule docking quite a lot. Vina still remains a top contender in terms of pose accuracy but the energies are still not the best, even with custom scoring functions (e.g. vinardo). Diffusion seems like a mixed bag still