Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)
Description
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. More background on the workflow generating the structure files and ABFE estimates is provided in 10.5281/zenodo.11397017.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-11397486 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-11397486 |