Dataset of Congruent Inhibitors and Decoys (D-COID)

Published: 9 Dec 2019 | Version 1 | DOI: 10.17632/8czn4rxz68.1

Description of this data

This dataset contains Rosetta energy-minimized crystal structure of protein-ligand complex and their congruent, property-matched decoys. It was created to serves as a realistic benchmark dataset for tasks in computational drug discovery.

Experiment data files

Latest version

  • Version 1


    Published: 2019-12-09

    DOI: 10.17632/8czn4rxz68.1

    Cite this dataset

    Adeshina, Yusuf; Karanicolas, John (2019), “Dataset of Congruent Inhibitors and Decoys (D-COID)”, Mendeley Data, v1


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Fox Chase Cancer Center, University of Kansas


Drug Discovery, Biophysics, Chemoinformatics, Computational Medicinal Chemistry, Machine Learning, Computational Biology


CC BY 4.0 Learn more

The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.

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You can share, copy and modify this dataset so long as you give appropriate credit, provide a link to the CC BY license, and indicate if changes were made, but you may not do so in a way that suggests the rights holder has endorsed you or your use of the dataset. Note that further permission may be required for any content within the dataset that is identified as belonging to a third party.