HiQBind Dataset
收藏Figshare2025-02-22 更新2026-04-08 收录
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https://figshare.com/articles/dataset/BioLiP2-Opt_Dataset/27430305/3
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资源简介：
HiQBind, a protein-ligand binding dataset that contains 18,160 unique PDB entries with binding affinity annotations, 32,275 protein-ligand complexes structures refined by HiQBind-WF workflow.hiqbind.tar.gz: Protein-Ligand complexes structures in HiQBindhiqbind_metadata.csv: Metadata for HiQBind datasethiqbind_sm_metadata.csv: Metadata for subset of HiQBind in which ligands all small moleculeshiqbind_poly_metadata.csv: Metadata for subset of HiQBind in which ligands are polyemersREADME.md: Description of the structural dataset and columns in the metadata csv file<br>
提供机构：
Zhang, Yang; Sun, Kunyang; Head-Gordon, Teresa; Guan, Xingyi; Wang, Yingze; Li, Jie; Zhang, Oufan; Bagni, Dorian; Carlson, Heather
创建时间：
2025-02-22
