Dataset Open Access
ATOM3D: Ligand Efficacy Prediction (LEP) 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 Efficacy Prediction (LEP) dataset from the ATOM3D project. This upload includes three zipped data directories:
- Full, unsplit dataset in LMDB format
- Split datasets, with each in LMDB format
- Text files containing train, validation, and test indices used to split raw dataset
- README containing dataset details
Files
(310.5 MB)
| Name | Size | |
|---|---|---|
|
LEP-raw.tar.gz
md5:f32f9227aba4faf1aed0225c82ca8006 |
157.2 MB | Download |
|
LEP-split-by-protein-indices.tar.gz
md5:56a57163019558a3f5e479560eb63912 |
1.2 kB | Download |
|
LEP-split-by-protein.tar.gz
md5:d523e858fa6e378db70dcc8666d38665 |
153.4 MB | Download |
|
README.md
md5:e12fe7069032a47572f3dbf95ccca64d |
2.8 kB | Download |
Townshend, R. J. L. et al. ATOM3D: Tasks On Molecules in Three Dimensions. In review (2020). http://arxiv.org/abs/2012.04035.
Friesner, R. A., Banks, J. L., et al. (2004). Journal of Medicinal Chemistry, 47(7), 1739–1749.
208
310
views
downloads
| All versions | This version | |
|---|---|---|
| Views | 208 | 208 |
| Downloads | 310 | 310 |
| Data volume | 36.1 GB | 36.1 GB |
| Unique views | 195 | 195 |
| Unique downloads | 173 | 173 |
Indexed in
- Publication date:
- June 8, 2021
- DOI:
-
- Keyword(s):
- ligand binding ligand activity structural biology machine learning
- License (for files):
- Creative Commons Attribution 4.0 International