jiangteam/DecoyDB
收藏Hugging Face2025-10-21 更新2025-10-25 收录
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https://hf-mirror.com/datasets/jiangteam/DecoyDB
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资源简介：
DecoyDB是一个由高分辨率蛋白质-配体复合物及其相关诱骗结构组成的精选数据集，旨在支持图对比学习、结合亲和力预测和基于结构的药物发现研究。数据集包含61,104个蛋白质-配体复合物和5,353,307个诱骗结构，每个复合物平均有88个诱骗结构，平均RMSD为7.22Å，RMSD范围在0.03至25.56Å之间。
DecoyDB is a curated dataset of high-resolution protein-ligand complexes and their associated decoy structures, designed to support research on graph contrastive learning, binding affinity prediction, and structure-based drug discovery. The dataset contains 61,104 protein-ligand complexes and 5,353,307 decoys, with an average of 88 decoys per complex and an average RMSD of 7.22 Å, ranging from 0.03 to 25.56 Å.
提供机构：
jiangteam
