Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)
收藏Zenodo2024-06-03 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.11397485
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资源简介：
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.
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Zenodo创建时间：
2024-06-03
