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:

  1. Full, unsplit dataset in LMDB format
  2. Split datasets, with each in LMDB format
  3. Text files containing train, validation, and test indices used to split raw dataset
  4. 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.

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