Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)

<p>Second set of structure input files for the docking poses of the remaining 2022 protein-ligand complexes. Together with the structure files and absolute binding free energy (ABFE) estimates shared in 10.5281/zenodo.11397017, this data can be used to train a machine-learning (ML) model predicting the ABFE of binding poses of protein-ligand complexes.</p> <p>More background on the workflow generating the structure files and ABFE estimates is provided in 10.5281/zenodo.11397017.</p>