DecoyDB is a curated dataset of high-resolution protein-ligand complexes and their associated decoy structures. It is designed to support research on graph contrastive learning, binding affinity prediction, and structure-based drug discovery. The dataset is derived from experimentally resolved complexes and refined to ensure data quality.
Each protein-ligand complex is stored in a nested directory under DecoyDB/, using the… See the full description on the dataset page:
https://huggingface.co/datasets/YupuZ/Decoy_DB.
