Nuclear receptors form a family of ligand-activated transcription factors that regulate a wide variety of biological processes and are thus considered relevant targets in drug discovery.
Indeed, many of the nuclear receptors are activated through binding of ligands which are small lipophilic compounds, accessible to drug targeting.
- Structure-activity data culled from international scientific journals and patents (US, Euro & international)
- Contains all Nuclear Receptor families (from NR0 to NR6) : including classical receptors like the steroid receptors, as well as recently deorphanized receptors (HNF-4alpha, ROR-alpha…)
- Detailed descriptions of the experimental methods and conditions used to generate activity data points
- Data organized in relational tables according to: chemical information, protein target information, bioactivity and experimental methods
Uses - Medicinal chemists, cheminformaticians, pharmacologists and biologists use the knowledge base to:
- Retrieve ligands tested as agonist, antagonist or inverse agonist
- Assess ligands’ mechanism of action, study structure activity relationships to guide compound optimization
- Access in vitro and in vivo pharmacological activity data, materials and methods used
- Search records via text and numeric queries (biological activity and biological data field searches)
- Export data to SD files, .txt and .xls formats
Chemical Information - Registered ligands always associated with at least one quantitative experimental biological data
- Compound descriptions including structure, name, synonyms, pharmaceutical codes, therapeutic class, calculated physicochemical parameters and SMILES
- Druggability assessments using graphical representation based on Lipinski/Weber rules
Protein Target Information - Hierarchically organized Nuclear Receptor target by names, acronyms and synonyms
- Target descriptions including species, multimerization, chimeric construction, fragment details and transfection method
- Interacting proteins (like coactivators), induced proteins or reporter proteins are mentioned and described if any as well as specific promoter constructs
- Links to Uniprot (SwissProt), GenBank and Protein Data Bank (PDB) where available
- Mutated targets described with mutation details
- Detailed biological material descriptions (species, tissue, cell, etc.)
- Extensive in vitro (binding, transactivation, protein interaction, induction) and in vivo experimental methods
- Drug target selectivity
- Ligands classified according to functional activities (agonist, antagonist, inverse agonist)
- In vivo protocols described by all experimental model details and compound route of administration
- Pharmacokinetics data where appropriate
- All activity data points with normalized parameters and units
- Reference to the journals, patents and links to PubMed and Espacenet
Semantics and Quality Controls - Standardized Thesauri, Glossaries, Ontology Management-based process with hierarchies
- All registered data updated regularly utilizing validated Glossaries/Thesauri
- Specialized quality control at every production step
- Databases updated and released every three months
- Main Features
- Bioactivity and Experimental Methods
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