The Protease Database is the Aureus Sciences' knowledge base containing proteases, modulators-relevant chemical information associated with quantitative biological activities and mechanisms of action.
- Structure-activity data culled from international scientific journals and patents (US, Euro & international)
- Includes proteases from human, parasites, virus or other species
- 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
- Medicinal chemists, cheminformaticians, pharmacologists and biologists use the knowledge base to:
- Retrieve ligands tested as inhibitor or activator of a protease
- Retrieve selective molecules for a specific protease vs. another protease
- 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
- 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
- Hierarchically organized protease target by names, acronyms and synonyms
- Target descriptions including species and transfection method
- Description of drug-resistant protease variants and of in vitro engineered mutants
- Links to Uniprot (SwissProt), GenBank and Protein Data Bank (PDB) where available
- Detailed biological material descriptions (species, tissue, cell, etc.)
- Extensive in vitro (enzymology, cell toxicity, infection, coagulation) and in vivo experimental methods
- Drug target selectivity
- 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
- 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
Uses
- Chemical Information
- Protein Target Information
- Bioactivity and Experimental Methods
- Semantics and Quality Controls
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