Docked poses for "Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses"
收藏DataCite Commons2021-02-04 更新2024-07-28 收录
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https://figshare.com/articles/dataset/Docked_poses_for_Learning_from_Docked_Ligands_Ligand-Based_Features_Rescue_Structure-Based_Scoring_Functions_When_Trained_On_Docked_Poses_/13713226
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资源简介：
Docked poses for ligands from the PDBbind and ChEMBL databases, used in the follwoing manuscript:<br>Boyles, Fergus; Deane, Charlotte M; Morris, Garrett (2021): Learning from Docked Ligands: Ligand-Based Features Rescue Structure-Based Scoring Functions When Trained On Docked Poses. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.13637756.v1 <br><br>Note: these poses were re-generated using the parameters described in the manuscript following corruption of the backup of the tarball containing the docked poses for the PDBbind ligands. <br>
提供机构：
figshare
创建时间：
2021-02-04
