Austom

Inquiry Regarding flexible Protein-Ligand Conformation Ranking with Gnina

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Hello! I have a query concerning a specific aspect of protein-ligand systems. In cases where both the protein and ligand are identical, but the final conformation varies due to sampling...

Hello! It's great to hear that your model is trained based on crystal RMSD, which theoretically should perform very well on the docking power level. I'm curious if this method...

Hi! When I try to use ProSST to predict the effect of mutations, I kept stuck in the "Quantize the structure" phase. I have tested it for nearly 4h earlier,...

mxmlConfig.cmake error during the building process

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Hello! I was following the step-by-step instructions in the AlphaFill README to set up the environment for mrc, libzeep, libcifpp, libmcfp, data, etc., until I saw issue #54. However, when...