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

ATOM3D: Ligand Efficacy Prediction (LEP) Dataset

Creators

  • 1. Stanford University
  • 2. University of Chicago

Description

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

README.md

Files (310.5 MB)

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md5:f32f9227aba4faf1aed0225c82ca8006
157.2 MB Download
md5:56a57163019558a3f5e479560eb63912
1.2 kB Download
md5:d523e858fa6e378db70dcc8666d38665
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md5:e12fe7069032a47572f3dbf95ccca64d
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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.
  • Friesner, R. A., Banks, J. L., et al. (2004). Journal of Medicinal Chemistry, 47(7), 1739–1749.