May 2009 ChemAxon - What’s New?. What’s new and hot? All products have seen enhancements in the past 12 months BUT WHAT’S REALLY HOT?

May 2009

ChemAxon - What’s New?

What’s new and hot?

All products have seen enhancements in the past 12 months

BUT

WHAT’S REALLY HOT?

The All New Product Map

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

Find out more

• Product descriptions & linkswww.chemaxon.com/products.html

• Forumwww.chemaxon.com/forum

• Presentations and posterswww.chemaxon.com/conf

• Downloadwww.jchem.com/licensefrset.html