Compound Based Pathway Analysis
MetaDrug™ is a unique systems pharmacology platform designed for evaluation of biological effects of small
molecule compounds on the human body, with bioinformatics applications from toxicogenomics to translational medicine. MetaDrug™ helps to solve
such problems as drug’s mechanism of action,
toxicity and off-target effects, deduced from the structure and any kind of supplementary toxicogenomics data.
The product is intended to be used by medicinal chemists and biologists active in pre-clinical areas of
high content and high throughput screening, bioassays, hit-to-lead libraries, lead optimization, PK and
toxicogenomics, with the eventual goal being practical applications in translational medicine and more.
MetaDrug™ is available in two business models:
- Web portal access — Named or concurrent licenses that provide access to the company’s secure server using the Internet protected by Verisign.
- Enterprise solution — Installation of MetaDrug™ behind the customer’s firewall. MetaDrug™ becomes part of the intranet network and can be used as an internal bioinformatics system for toxicogenomics research and other applications. In house installation gives customers hierarchical access to accounts, group sharing, and behind-the-firewall data exchange security
Annual or multi-year licenses are available for this toxicogenomics tool.
Product highlights
Biological effect of new compounds’ effects
- Evaluate potential indications, off-target effects, mechanism of action and toxicity starting from chemical structure
- Parses individual and batch structures in MOL or SD files
- Substructure and similarity search through bioactive chemistry space in GeneGo databases
- Most relevant cellular processes, toxic categories, diseases and conditions
- Compound-centered networks and interpretation for translational medicine
- Function-based prioritization among series of compounds based on biological effect
- Manually curated networks for diseases, toxicogenomics categories and cellular processes
- Generates signature networks for drug response for translational medicine
- Intuitive pathway editing and visualization tools
- Multiple network generating algorithms
- Seamless integration with Elsevier MDL’s DiscoveryGate family of databases
Structure-based toxicogenomics predictive features
- Rule-based prediction of major human phase I and II metabolites using over 80 key rules
- Sequential processing of metabolites for linking phase I and II metabolism
- Over 50 QSAR models for drug metabolizing enzymes, major toxicity targets and general toxic categories for toxicogenomics
- Adjustable model thresholds enables multidimensional property filtering
- Data export features for SAR table views in Excel
Network and pathway analysis of accompanying omics data
- Parsers for microarray gene expression, proteomics, siRNA screens, metabolomics and other high-throughput data
- Prioritization in multiple functional categories: diseases, toxicity, cellular processes and canonical pathway maps
- Enables concurrent visualization of multiple data types
- One-button comparison of toxicogenomics and drug effect gene expression profiles
- Reporting in Excel
Content
- Unique manually curated database on xenobiotics effects
- Tens of thousands of human xenobiotic reactions
- All marketed drugs with targets and downstream signaling
- Compounds and biologicals in clinical trials, with targets
- Kinetic data for many important enzymes of drug metabolism
- Comprehensive coverage of ligand-receptor interactions from peer-review literature and patents
- Licensing models that enable users to add their own proprietary data
- Unique pathway maps for diseases, toxicities and drug effect for use in translational medicine, toxicogenomics, etc.
System design
- Unique, Oracle-based database architecture
- Compatibility with pharmaceutical IT infrastructure for lead prioritization and comprehensive toxicogenomics studies
- Seamlessly integrated with MetaCore™, MapEditor™and MetaLink™ for a robust bioinformatics solution
- Server-client architecture