ATOM3D: Ligand Efficacy Prediction (LEP) Dataset

Authors: Townshend, Raphael J.L.; Vögele, Martin; Suriana, Patricia; Derry, Alexander; Powers, Alexander; Laloudakis, Yianni; Balachandar, Sidhika; +5 Authors

doi: 10.5281/zenodo.4914734 , 10.5281/zenodo.4914733

ATOM3D: Ligand Efficacy Prediction (LEP) Dataset

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Abstract

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

{"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\u20131749."]}

Related Organizations

Stanford University
United States
University of Chicago
United States

Keywords

machine learning, ligand binding, ligand activity, structural biology

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