Dataset of Congruent Inhibitors and Decoys (D-COID)
Published: 9 December 2019| Version 1 | DOI: 10.17632/8czn4rxz68.1
Contributors:, John Karanicolas
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.
Fox Chase Cancer Center, University of Kansas
Drug Discovery, Biophysics, Chemoinformatics, Computational Medicinal Chemistry, Machine Learning, Computational Biology