may 2009 chemaxon - what’s new?. what’s new and hot? all products have seen enhancements in the...
TRANSCRIPT
What’s new and hot?
All products have seen enhancements in the past 12 months
BUT
WHAT’S REALLY HOT?
The hottest of the hot
- Instant JChem
- Markush
- Web Services
- Metabolizer
- Name to Structure
- JChem for Excel
JChem family
JChem Base JChem Cartridge Instant JChem JChem for Excel
API for structure searching and database handling
Tight Oracle SQL integration
Desktop application for scientist
Marvin and JChem functionality
Available from Java, .NET and Web services
SQL functions for chemistry
Access local and remote databases
Excel functions, sorting, filtering, charge etc…
Instant JChem
Desktop application for local and remote chemical database management, search and structure based predictions
• Simply connect to external databases and share your native database simultaneously
• Powerful search functionalities
• Scalable – explore large datasets (106 +)
• Dynamically predict properties using Calculator Plugins
• Apply canonicalization rules for import and viewing
• Wide import / export options
• Merge data sets into a single set
Instant JChem: http://www.chemaxon.com/conf/Instant_JChem.ppt
Instant JChem – What’s New
– Support for JChem Oracle cartridge (remote databases)
– Improved file import and export
– Improved display and printing
Coming soon– IJC Server (3 tier architecture)– URL fields– Schema editor improvement– Reactor integration– finer grain security
Searching in Markush structures
• Combinatorial Markush structure registration and search features handled in search and enumeration– R-groups (nesting to any depth)
– Atom lists, bond lists
– Position variation bond
– Link nodes and repeating units
– Homology groups
• Compatible Markush enumerationplugin
Markush Search: http://www.chemaxon.com/product/markush_search.html
Markush – What’s New
– Import modules for Markush file formats– Homology groups
• built-in homology groups• user defined homology groups
– Import from reagent files az R-groups
• Coming Soon– More homology groups
– Import modules for Markush file formats
– Further improvements of homology variation
– Properties (# of atoms, branching points, # of heteroatoms, etc.)
– Multiple graphical attachment points of R-groups
– Overlap analysis
JChem Web Services: http://www.chemaxon.com/ajax/
JChem Web Services Server
• Web Services integration of JChem functionality
• JChem Search
• Molecular Conversion
• Standardizer
• Chemical Terms
• Enables web application development without Java language, including AJAX, Python, Perl
• Standalone server that only needs Java runtime chainable with other web services
• Easy to install and deploy
Metabolizer
• Metabolic stability and metabolically sensitive groups
• Can be customized by various biotransformation libraries
• Virtual biotransformation-based metabolite enumeration tool
• Xenobiotic metabolic pathways prediction
• Major metabolite prediction
Metabolizer – What’s Next
– Human xenobiotic phase one CYP450 biotransformation library
– Biotransformation library optimizer
Chemical Naming
Structure to Name/ Name to structure
• Supported nomenclatures : – Chains, Monocycles/ Traditional names with
and without heteroatom/ Spiro ring systems/ Ethers/ Common characteristic groups, Ionic compounds/ Unlimited number of atoms and rings/ All atom types /Stereochemistry/ etc.
• Usage:– drag&drop or copy&paste to MarvinSketch– Label updated in real-time– Automatic format recognition– Batch from command line– Name to structure conversion of documents– www.chemicalize.org
Chemicalize the Web: http://www.chemicalize.org/
JChem for Excel
• Microsoft Excel integrated solution for Marvin and JChem functionality
• Use Excel’s powerful features: Functions, Sorting, Filtering, Charts…
• Implemented in C# .NET, and Visual Studio (no Java!)
• Live chemical structures
• Easy to install and deploy
• Feature rich– structure searching– chemistry functions (predictions)– R-group decomposition– virtual reactions– standardization– clustering
• UNDER DEVELOPMENT
Visit other technical presentations
MarvinSketch/View http://www.chemaxon.com/MarvinSketch_View.ppt
MarvinSpace http://www.chemaxon.com/MarvinSpace.ppt
Calculator Plugins http://www.chemaxon.com/Calculator_Plugins.ppt
Chemical Naming http://www.chemaxon.com/conf/Naming.ppt
Structural Search http://www.chemaxon.com/Structural_Search.ppt
JChem Base http://www.chemaxon.com/JChem_Base.ppt
Markush Search http://www.chemaxon.com/conf/Markush_development.ppt
Instant JChem http://www.chemaxon.com/conf/Instant_JChem.ppt
JChem Cartridge http://www.chemaxon.com/JChem_Cartridge.ppt
Standardizer http://www.chemaxon.com/Standardizer.ppt
Screen http://www.chemaxon.com/Screen.ppt
JKlustor http://www.chemaxon.com/JKlustor.ppt
Fragmenter http://www.chemaxon.com/Fragmenter.ppt
Reactor http://www.chemaxon.com/Reactor.ppt