DUD-E

DUD-E is an enhanced and rebuilt version of DUD, a directory of useful decoys. DUD-E is designed to help benchmark molecular docking programs by providing challenging decoys. It contains: 22,886 active compounds and their affinities against 102 targets, an average of 224 ligands per target.
50 decoys for each active having similar physico-chemical properties but dissimilar 2-D topology.

DUD-E是有用诱饵数据库（Directory of Useful Decoys，简称DUD）的增强与重构版本。DUD-E旨在通过提供高挑战性的诱饵，为分子对接程序的基准测试提供支持。其数据集包含22886个活性化合物，以及它们针对102个靶点的亲和力数据，每个靶点平均对应224个配体。每个活性化合物对应50个诱饵，这些诱饵与对应活性化合物具备相似的理化性质，但二维拓扑结构存在显著差异。