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
Druglikeness metrics for docked compounds
Table of metrics associated with all compounds for which docking was performed i.e. top 100 matches for each HS and PS
DataCite Commons2020-08-30 更新100
List of targets, compounds and approved drugs in Vitamin D metabolism pathway obtained from Workflow 1.
List of targets, compounds and approved drugs in Vitamin D metabolism pathway obtained from Workflow 1.
NIAID Data Ecosystem40
New High-Throughput Screen Discovers Novel Ligands of Full-Length Nuclear Receptor LRH‑1
Nuclear receptor liver receptor homolog-1 (LRH-1, NR5A2) is a lipid-regulated transcription factor and an important drug target for several liver diseases. Advances toward LRH-1 therapeutics have been
NIAID Data Ecosystem30
Additional file 6 of “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases
Additional file 6: List of DK and their frequency among hERG inhibitors.
DataCite Commons2024-08-14 更新50
Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset
Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset. Ribonucleic acids (RNA) play crucial roles i
Zenodo2023-03-22 更新40



