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.

Files

Institutions

Fox Chase Cancer Center, University of Kansas

Categories

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

License