Published September 17, 2024
| Version v3
Dataset
Open
Improving generalisability of 3D binding affinity models in low data regimes
Description
Structures of the PDBBind dataset (general protein-ligand) prepared with CCDC protein preparation software. After preparation, 18310 structures out of the total 19443 remained (1133 failed).
Files
aln.txt
Files
(4.4 GB)
| Name | Size | Download all |
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md5:25ec73258c804deda9ec3649557aa1eb
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400.3 MB | Preview Download |
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md5:ee9dc9fb5a1ebb0e3b57ea6004a647db
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2.9 MB | Preview Download |
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md5:1de8ab97ab51a5536061f14b30d072c5
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29.0 MB | Preview Download |
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md5:354d52b3530c69abb4d1ac8c763338f9
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3.9 GB | Preview Download |
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md5:bd9da0352e339af2a2238ef3159ed947
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1.6 MB | Preview Download |
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md5:8e47bd794c0434fe94d84eef6f334ae5
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3.3 MB | Preview Download |
Additional details
Software
- Repository URL
- https://github.com/Exscientia/low-sim-pdbbind
- Programming language
- Python