NURA

NURA integrates toxicological and pharmacological bioactivity data to provide a curated dataset of 15,247 molecules annotated across 11 selected nuclear receptors for pharmacological and toxicological analyses.

Key Features:

• Data integration: Aggregates bioactivity annotations from Tox21, ChEMBL, NR-DBIND, and BindingDB.
• Coverage: Provides annotations for 15,247 molecules across 11 selected nuclear receptors.
• Enhanced data quality: Applies rigorous curation to increase the number of molecules, structural diversity, and covered atomic scaffolds relative to individual source databases.
• Bioactivity focus: Centralizes bioactivity annotations relevant to nuclear receptor modulation for both pharmacology and toxicology contexts.
• Support for data-driven methods: Supplies curated data suitable for machine learning and other predictive-modeling approaches.

Scientific Applications:

• Drug Discovery: Facilitates identification and characterization of novel compounds targeting nuclear receptors.
• Toxicological Risk Assessment: Supports evaluation of adverse effects associated with small molecules interacting with nuclear receptors.
• Research and Development: Provides a dataset for developing predictive models and conducting high-throughput screening studies linking toxicology and medicinal chemistry.

Methodology:

Integration of data from Tox21, ChEMBL, NR-DBIND, and BindingDB followed by rigorous curation and enrichment of molecular annotations, structural diversity, and atomic scaffolds to produce a curated bioactivity dataset suitable for machine learning and predictive modeling.