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Java Solutions for Cheminformatics

Company and product overview. Java Solutions for Cheminformatics. June 2007. ChemAxon fingerprint. Company Founded in 1998, based in Budapest, Hungary Representation in the US, UK and Japan / recently establish ed representation in India and Switzerland

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Java Solutions for Cheminformatics

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  1. Company and product overview Java Solutions for Cheminformatics June 2007

  2. ChemAxon fingerprint Company • Founded in 1998, based in Budapest, Hungary • Representation in the US, UK and Japan / recently established representation in India and Switzerland • Wide industry expertise >200 corporate clients + >900 academic users • Wide cheminformatics expertise (>35 staff) 11 PhD, 20 MSc Products • Cheminformatics tools - structure drawing/ editing/ search, transformation, library profiling and property prediction • Enterprise chemistry database and cartridge technology • Client driven product design research and development • Solutions and desktop applications for: drug discovery, biotechnology agrochemistry, scientific publishing, education & life science research

  3. ChemAxon staff Ferenc Csizmadia- CEO Business team Alex Allardyce - Marketing Manager, US sales East Douglas Drake - US sales West David Hatch - US sales Nora Lapusnyik – Marketing David Spender - European sales Gyorgy Szondi - Sales Director

  4. Project Management Gyorgy Pirok -Chief Technology Officer Reactor,Standardizer, Chemical Terms Miklos Vargyas -Chief Scientific Officer LibraryMCS, JKlustor, Screen, Fragmenter Szabolcs Csepregi - Director of Search Technologies Structure search, JChem Base & Cartridge, Markush Project Akos Papp –Head of Chemical Registration Project

  5. Product Development Marvin Ferenc Csizmadia Peter Csizmadia Andras Volford Tamas Vertse Erika Biro Judit Vasko-Szedlar Szilveszter Juhos Tamas Somogyvari Peter Vadasz Calculator Plugins Zsolt Mohacsi,Nora Mate IUPAC Naming: Daniel Bonniot, Rita Vereb Automatic 3D Molecular Structure Generation: Odon Farkas, Imre Gabor, Adrian Kalaszi, Imre Jakli, Attila Szabo, Laszlo Antal Protonation, Partitioning, Charge, Isomers: Jozsef Szegezdi

  6. Product Development JChem Base Szabolcs Csepregi, Szilard Dorant, EdvardBuki,Tamas Csizmazia JChem Cartridge for Oracle Peter Kovacs Instant JChem Tim Dudgeon, Petr Hamernik Reactor, Standardizer, Metabolizer Gyorgy Pirok GUI : Istvan Cseh, Attila Szabo Engine: Zsolt Mohacsi, Nora Mate Libraries: Jeno Varga, Erzsebet Czinege, Gyorgy T. Balogh, Eszter Papp, Virag Sagi Kiss JKlustor, Screen, Fragmenter Miklos Vargyas LibMCS Miklos Vargyas, Judit Vasko-Szedlar

  7. Products Overview

  8. Selected Application Areas Global licenses Value added constructions Consultancy / development Websites/portal front and back end Content/Educational

  9. Product development philosophy Sophisticated technology High performance (speed, accuracy, features) Rounded, industry relevant functionality Client driven development >1100 active clients Fast and reliable support Customizable Extendable Long term relevance Comprehensive API Platform independence (Java, .NET)

  10. MarvinSketch/Viewhttp://www.chemaxon.com/MarvinSketch_View.pptMarvinSketch/Viewhttp://www.chemaxon.com/MarvinSketch_View.ppt MarvinSpacehttp://www.chemaxon.com/MarvinSpace.ppt Marvin Development History 1998 1999 2000 2002 2001 Mac support, signed applets, Java Web Start, atom mapping Applets, Molfiles, stereo support, Windows, Unix SDF, RDF, XYZ animations, CML, templates, compressed formats, Swing, 3Dmodels SMILES, SMARTS, PDB, Rgroups, isotopes, shortcuts, Marvin Beans Ball and stickJPG, PNG, SVG, Cut&Paste with Isis/ChemDraw, 2D cleaning, (de)aromatization, reaction drawing 2007 2006 2003 2004 2005 Marvin file format, enhanced stereo, shapes, text boxes, multiple groups, link nodes, TPSA, recursive SMARTS, Donor/Acceptor,electron arrows, Structure to name, Coordinative compounds, Polymer drawing, OLE, Markush enumeration plugin, Multistep reactions Tautomers, resonance, lone pairs, conformers, 3D sketching, MarvinSpace, Topologyanalysis,presentation quality graphics,... Partial charge, pKa, logP/logD,3Doptimization, radicals,abbreviated groups More Plugins, more R-groups, EMF, PDF and Mol2, Improved property storage in MRV, SDfiles and Rdfiles. .NET support in MarvinBeans.

  11. Marvin Survey

  12. JChem Base http://www.chemaxon.com/JChem_Base.ppt JChem Cartridge http://www.chemaxon.com/JChem_Cartridge.ppt JChemDevelopment History 2000 2001 2002 2003 Oracle, MySQL, SQLServer, Access, hashed fingerprints,substructure and similarity search Clustering, diversity DB2, PostgreSQL, Rgroup searching Reaction searching, fragmentation,reaction processing, standardization, pharmacophores, screening 2007 2004 2005 2006 Calculated columns, Installer, Tautomer Duplicate filtering, Query tables, Speed enhancementsfor JChem Cartridge form design, relational data for Instant JChem Cartridge, enhanced stereo searching, recursiveSMARTS,Chemical Terms, virtual synthesis R-decomposition,R-enumeration, reaction library, custom fingerprints, random synthesis, link nodes… Tautomer search,Instant JChemMarkush database, reaction similarity, LibraryMCS, GUI for Standardizer/ Reactor …

  13. New features for Instant JChem, likerelational database handling and form design • Markush structure handling in JChem Base / Cartridge / Marvin • Markush enumeration Plugin • Name to structure conversion • Solubility Calculator Plugin • Metabolite and Metabolic Stability Prediction • Toxicity Prediction • Human CP450 biotransformation library • Multistep reactions in Marvin and JChem • Virtual Synthesis Module for Instant JChem • Application for compound registration system • QSAR based on 3D conformers

  14. Visit othertechnical presentations MarvinSketch/Viewhttp://www.chemaxon.com/MarvinSketch_View.ppt MarvinSpacehttp://www.chemaxon.com/MarvinSpace.ppt Calculator Pluginshttp://www.chemaxon.com/Calculator_Plugins.ppt Structural Searchhttp://www.chemaxon.com/Structural_Search.ppt JChem Basehttp://www.chemaxon.com/JChem_Base.ppt Instant JChemhttp://www.chemaxon.com/conf/Instant_JChem.ppt JChem Cartridgehttp://www.chemaxon.com/JChem_Cartridge.ppt Standardizerhttp://www.chemaxon.com/Standardizer.ppt Screenhttp://www.chemaxon.com/Screen.ppt JKlustorhttp://www.chemaxon.com/JKlustor.ppt Fragmenterhttp://www.chemaxon.com/Fragmenter.ppt Reactor http://www.chemaxon.com/Reactor.ppt

  15. 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

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