Published June 8, 2021 | Version v0.1
Dataset Open

ATOM3D: Ligand Binding Affinity (LBA) Dataset

Creators

  • 1. Stanford University
  • 2. University of Chicago

Description

Ligand Binding Affinity (LBA) dataset from the ATOM3D project. This upload includes five zipped data directories:

  1. Full, unsplit dataset in LMDB format
  2. Split datasets at 60% sequence identity, with each in LMDB format
  3. Split datasets at 30% sequence identity, with each in LMDB format
  4. Text files containing train, validation, and test indices used to split raw dataset (for both 30% and 60%)
  5. README containing dataset details

Files

README.md

Files (1.7 GB)

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md5:7b54f553fdcac02fb721060fe8f39b9a
564.8 MB Download
md5:95e3d09ce35ca17bcf0dfee9ddc68eaa
10.3 kB Download
md5:578ef179947bc5e3621bb24db89cbd55
564.8 MB Download
md5:4c15b15a75783be8398234f4b2cad717
10.3 kB Download
md5:67cb0e830e76792b1aa1f361ed7611bb
564.8 MB Download
md5:c70f85fe39eb601f25b595299c688bfd
19.1 kB Download
md5:c3764ac3f04455f2250ac0f5fc740ec4
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Additional details

References

  • Townshend, R. J. L. et al. ATOM3D: Tasks On Molecules in Three Dimensions. In review (2020). http://arxiv.org/abs/2012.04035.
  • Liu, Z. et al. PDB-wide collection of binding data: current status of the PDBbind database. Bioinformatics 31, 405–412 (2015)