The GPCR Database is the Aureus Sciences' knowledge base containing structure-activity information relating to more than 500 G protein-coupled receptors and isoforms, ligand-relevant chemical information associated with quantitative biological activities and mechanisms of action.
All chemical and bioactivity data are organized in an Oracle database according to the Aureus relational data model.
- Structure-activity data culled from international scientific journals and patents (US, Euro & international)
- Contains all GPCR targets: well-known receptors like monoamine family, as well as hot targets like deorphanized receptors or unconventional families
- 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 allosteric modulator
- Retrieve selective molecules for a specific GPCR vs. another
- 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 GPCR target by names, acronyms and synonyms
- Target descriptions including species, multimerization and transfection method
- Transfected coupled G protein is mentioned and described if any
- Links to Uniprot (SwissProt), GenBank and Protein Data Bank (PDB) where available
- Mutated targets described with mutation details
Bioactivity and Experimental Methods
- Detailed biological material descriptions (species, tissue, cell, etc.)
- Extensive in vitro (binding, second messenger, cell behavior, isolated organs) and in vivo experimental methods
- Drug target selectivity
- Ligands classified according to functional activities (agonist, antagonist, inv agonist, allosteric modulator)
- 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
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