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MetaDrug™
Compound Based Pathway Analysis, System Chemical Biology
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 GeneGo’s secure server using the Internet protected by
Verisign, enabling convenient and secured compound based pathway analysis and toxicogenomics research.
- 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, compound based pathway analysis and other applications. In house
installation gives customers hierarchical access to accounts, group sharing, and behind-the-firewall data exchange security
Product highlights
- Evaluates potential indications, off-target effects, mechanism of action, toxicity starting with structures or OMICs data
- Compares and ranks compounds based on biological effects and toxicity
- Predicts human metabolites based on empirical rules
- Contains over 70 QSAR models for activity, toxicity and metabolism. Builds custom QSAR models
- Works on a manually curated database of over 600,000 biologically active compounds; 65,000 human, mice and rat proteins and over 500,000
protein-compound interactions
Applications
- Drug repositioning
- Compound prioritization
- Compound profiling
- Hit-to-lead optimization
- Drug comparison to competitor’s
- Toxicogenomics studies
Biological effects of new compounds
- Evaluation of potential indications, off-target effects, mechanism of action and toxicity starting from chemical structure
- Prediction of targets based on similarity search through 600,000 bioactive chemistry space in GeneGo database and portfolio of QSAR models
- Ranking and prioritization of cellular pathways, biological processes, toxic categories, diseases most likely to be effected by your compounds
- Comparison and prioritization of compounds based on biological effects and toxicity
- Manually curated networks for diseases, toxicogenomics categories and cellular processes
- Compound-centered networks and interpretation for translational medicine
- Parsers for individual and batch structures in MOL, CDX or SD file format (up to 1,000 compounds)
- Data export to Excel for SAR table views
Toxicogenomics predictive features
- Rule-based prediction of major human phase I and II metabolites
- Over 70 QSAR models for drug metabolizing enzymes, major safety and toxicity targets and general toxic categories
- Multidimensional compound filtering using adjustable QSAR models thresholds
- Manually created networks for toxic and xenobiotic metabolism categories
- Automated toxicogenomics workflow for OMICs data analysis in context of different organs
Features for network and pathway analysis of accompanying OMICs data
- Parsers for microarray gene expression, proteomics, siRNA screens, metabolomics and other high-throughput data
- Functional analysis of OMICs data to show most relevant cellular pathways, biological processes, toxic categories and diseases
- Concurrent visualization of multiple data types: metabolomic and microarray, SNP and metabolic etc
- One-button comparison of toxicogenomics and drug effect gene expression profiles
- Reporting of pathway analysis results to Excel
- Multiple network generating algorithms, intuitive pathway editing and visualization tools
Content
- Unique manually curated database on activity of 600,000 compounds in binding, functional, and ADMETox assays
- Tens of thousands of human xenobiotic reactions with metabolizing enzymes and kinetic data
- All marketed and clinical trial drugs with targets and downstream signaling
- Comprehensive coverage of compound-protein interactions from peer-reviewed literature and patents with IC50 and Ki data
- Custom QSAR modeling. Users can include their own proprietary data and “chemistry space” into MetaDrug analysis
- Unique pathway maps for diseases, toxicities and drug effects for use in translational medicine, toxicogenomics, etc.
- Seamless integration with Sigma Aldrich web site to purchase compounds and Symyx’s DiscoveryGate family of databases to search for additional
information
System design
- Unique Oracle-based database architecture
- Compatibility with pharmaceutical IT infrastructure for lead prioritization and comprehensive toxicogenomics studies
- Seamlessly integrated with MetaCore™, MetaRodent, MapEditor™ and MetaLink™ for a robust bioinformatics solution dedicated to pathway analysis
and toxicogenomics research
- Server-client architecture
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