Dataset Open Access
ATOM3D: Ligand Binding Affinity (LBA) Dataset
Townshend, Raphael J.L.;
Vögele, Martin;
Suriana, Patricia;
Derry, Alexander;
Powers, Alexander;
Laloudakis, Yianni;
Balachandar, Sidhika;
Anderson, Brandon;
Eismann, Stephan;
Kondor, Risi;
Altman, Russ B.;
Dror, Ron O.
Ligand Binding Affinity (LBA) dataset from the ATOM3D project. This upload includes five zipped data directories:
- Full, unsplit dataset in LMDB format
- Split datasets at 60% sequence identity, with each in LMDB format
- Split datasets at 30% sequence identity, with each in LMDB format
- Text files containing train, validation, and test indices used to split raw dataset (for both 30% and 60%)
- README containing dataset details
Files
(1.7 GB)
| Name | Size | |
|---|---|---|
|
LBA-raw.tar.gz
md5:7b54f553fdcac02fb721060fe8f39b9a |
564.8 MB | Download |
|
LBA-split-by-sequence-identity-30-indices.tar.gz
md5:95e3d09ce35ca17bcf0dfee9ddc68eaa |
10.3 kB | Download |
|
LBA-split-by-sequence-identity-30.tar.gz
md5:578ef179947bc5e3621bb24db89cbd55 |
564.8 MB | Download |
|
LBA-split-by-sequence-identity-60-indices.tar.gz
md5:4c15b15a75783be8398234f4b2cad717 |
10.3 kB | Download |
|
LBA-split-by-sequence-identity-60.tar.gz
md5:67cb0e830e76792b1aa1f361ed7611bb |
564.8 MB | Download |
|
LICENSE_ND
md5:c70f85fe39eb601f25b595299c688bfd |
19.1 kB | Download |
|
README.md
md5:c3764ac3f04455f2250ac0f5fc740ec4 |
2.5 kB | Download |
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)
595
1,924
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 595 | 595 |
| Downloads | 1,924 | 1,924 |
| Data volume | 954.0 GB | 954.0 GB |
| Unique views | 543 | 543 |
| Unique downloads | 705 | 705 |
Indexed in
- Publication date:
- June 8, 2021
- DOI:
-
- Keyword(s):
- ligand binding structural biology machine learning
- License (for files):
- Other (Non-Commercial)