官方服务：
资源简介：
PDBBind dataset preprocessed by EPT.
应用场景：
创建时间：
2025-12-10
相关数据集
DUD-E Diverse
该数据集是一个包含102个靶标和大约150万个化合物的全面配体数据集，旨在为虚拟筛选方法提供一个平衡的基准数据集。其中，“Diverse”子集包含了来自8个靶标和8个诱饵集的116,105个化合物，每个靶标对应使用一个诱饵集，并根据蛋白质类型将这些化合物分为7类。该数据集的规模属于大型，所涉及的任务是虚拟筛选。
arXiv440
List of compounds and weighted score for molecular docking.
List of compounds and weighted score for molecular docking.
NIAID Data Ecosystem40
Docking scores (kcal/mol) of GABA, ALA and MAL.
Docking scores (kcal/mol) of GABA, ALA and MAL.
NIAID Data Ecosystem30
Dataset supporting MOLSMARTS: Benchmarking of a virtual Pharmacophore-based SMARTS Reaction Chemical Library
1. Research introduction A pharmacophore-based SMARTS reaction-driven virtual chemical library (MOLSMARTS and atom base library generation (MOLHYBRID), which both can generate chemically valid, synthe
Mendeley Data50
Experimental results on the PDBbind core set.
Protein-ligand interactions are crucial in drug discovery. Accurately predicting protein-ligand binding affinity is essential for screening potential drugs. Graph neural networks have proven highly ef
Figshare2025-04-08 更新40
