Dataset of Congruent Inhibitors and Decoys (D-COID)

Published: 9 December 2019| Version 1 | DOI: 10.17632/8czn4rxz68.1
Contributors:
Yusuf Adeshina, John Karanicolas

Description

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.

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Institutions

  • Fox Chase Cancer Center
  • University of Kansas

Categories

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

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