Transcript - ChemAxon
ChemAxon - What’s New? May 2009 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: http://www.chemaxon.com/conf/Instant_JChem.ppt 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 – 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 Markush Search: http://www.chemaxon.com/product/markush_search.html 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 enumeration plugin 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 • Virtual biotransformation-based metabolite enumeration tool • Xenobiotic metabolic pathways prediction • Major metabolite prediction • Metabolic stability and metabolically sensitive groups • Can be customized by various biotransformation libraries Metabolizer – What’s Next – Human xenobiotic phase one CYP450 biotransformation library – Biotransformation library optimizer Chemicalize the Web: http://www.chemicalize.org/ 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 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 & links www.chemaxon.com/products.html • Forum www.chemaxon.com/forum • Presentations and posters www.chemaxon.com/conf • Download www.jchem.com/licensefrset.html