Featured Dataset
PDB-FRAGID
The PDB Fragment Interaction Dataset ( PDB-FRAGID ) encompasses 153 dimeric systems across 17 fragment combinations, providing structures and energies of 3,151,340 representative non-covalent dimers. Dimers are extracted from the PDB dataset with a resolution ≤ 2.5 Å, evaluated a
File Size1.5 GB
Data TypeDataset
Published2026
Licensecc-by-4.0
Total Views148
Total Downloads300
The PDB Fragment Interaction Dataset ( PDB-FRAGID ) encompasses 153 dimeric systems across 17 fragment combinations, providing structures and energies of 3,151,340 representative non-covalent dimers. Dimers are extracted from the PDB dataset with a resolution ≤ 2.5 Å, evaluated at the ωB97X-D3BJ/def2-TZVPP level of theory. Molecules are composed of C, H, O, N, and S. This dataset was originally sourced from https://github.com/hnlab/PDB-FRAGID.
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Files are hosted on the source repository. Click download to access the full dataset.
Zeng, Lejia (2026). PDB-FRAGID. https://doi.org/10.5281/zenodo.18213106