java solutions for cheminformatics june 2007 company and product overview
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Java Solutions for Cheminformatics
June 2007
Company and product overview
ChemAxon fingerprintCompany
• 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
ChemAxon staff
Ferenc Csizmadia - CEO
Business teamAlex 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
Project Management
Gyorgy Pirok - Chief Technology OfficerReactor, Standardizer, Chemical Terms
Miklos Vargyas - Chief Scientific OfficerLibraryMCS, JKlustor, Screen, Fragmenter
Szabolcs Csepregi - Director of Search TechnologiesStructure search, JChem Base & Cartridge, MarkushProject
Akos Papp – Head of Chemical Registration Project
Product Development
Calculator Plugins
Zsolt Mohacsi,Nora Mate
IUPAC Naming: Daniel Bonniot, Rita Vereb
Automatic 3D Molecular StructureGeneration: Odon Farkas, Imre Gabor, Adrian Kalaszi, Imre Jakli, Attila Szabo, Laszlo Antal
Protonation, Partitioning, Charge, Isomers: Jozsef Szegezdi
Marvin
Ferenc Csizmadia Peter Csizmadia Andras VolfordTamas VertseErika BiroJudit Vasko-SzedlarSzilveszter JuhosTamas Somogyvari Peter Vadasz
Product Development
JChem BaseSzabolcs Csepregi, Szilard Dorant, Edvard Buki, Tamas Csizmazia
JChem Cartridge for Oracle Peter Kovacs
Instant JChemTim Dudgeon, Petr Hamernik
Reactor, Standardizer, Metabolizer Gyorgy PirokGUI : Istvan Cseh, Attila Szabo Engine: Zsolt Mohacsi, Nora MateLibraries: Jeno Varga, Erzsebet Czinege, Gyorgy T. Balogh, Eszter Papp, Virag Sagi Kiss
JKlustor, Screen, FragmenterMiklos Vargyas
LibMCSMiklos Vargyas, Judit Vasko-Szedlar
Products Overview
Selected Application Areas
Global licenses
Value added constructions
Websites/portal front and back end
Content/ Educational
Consultancy / development
Product development philosophy
Sophisticated technology
High performance (speed, accuracy, features)
Rounded, industry relevant functionality
Customizable
Extendable
Long term relevance
>1100 active clients
Client driven development
Fast and reliable support
Comprehensive API
Platform independence (Java, .NET)
Marvin Development History
1998
Applets, Molfiles, stereo support, Windows, Unix
SMILES, SMARTS, PDB, Rgroups, isotopes, shortcuts, Marvin Beans
Ball and stickJPG, PNG, SVG, Cut&Paste with Isis/ChemDraw, 2D cleaning, (de)aromatization, reaction drawing
20001999
SDF, RDF, XYZ animations, CML, templates, compressed formats, Swing, 3D models
2001
Mac support, signed applets, Java Web Start, atom mapping
Partial charge,
pKa, logP/logD,
3D optimization, radicals,abbreviated groups
Marvin file format, enhanced stereo, shapes, text boxes, multiple groups, link nodes, TPSA, recursive SMARTS, Donor/Acceptor, electron arrows,
20042003 2005
Tautomers, resonance, lone pairs, conformers, 3D sketching, MarvinSpace,
Topology analysis, presentation quality graphics,...
MarvinSketch/View http://www.chemaxon.com/MarvinSketch_View.ppt
MarvinSpace http://www.chemaxon.com/MarvinSpace.ppt
2006
More Plugins,more R-groups,EMF, PDF and Mol2,Improved property storage in MRV, SDfiles and Rdfiles..NET support in MarvinBeans.
2002
2007
Structure to name, Coordinative compounds, Polymer drawing, OLE, Markush enumeration plugin, Multistep reactions
Marvin Survey
JChem Development History
2000
Oracle, MySQL, SQLServer, Access, hashed fingerprints, substructure and similarity search
DB2, PostgreSQL, Rgroup searching
Reaction searching, fragmentation, reaction processing, standardization, pharmacophores, screening
20022001
Clustering, diversity
2003
Cartridge, enhanced stereo searching, recursive SMARTS, Chemical Terms, virtual synthesis
R-decomposition,R-enumeration, reaction library, custom fingerprints, random synthesis, link nodes…
2004 2005
JChem Base http://www.chemaxon.com/JChem_Base.ppt
JChem Cartridge http://www.chemaxon.com/JChem_Cartridge.ppt
2006
Tautomer search, Instant JChem Markush database, reaction similarity, Library MCS, GUI for Standardizer/ Reactor …
2007
Calculated columns, Installer,Tautomer Duplicate filtering, Query tables,
Speed enhancements for
JChem Cartridge form design, relational data for Instant JChem
• New features for Instant JChem, like relational 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
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
Structural Search http://www.chemaxon.com/Structural_Search.ppt
JChem Base http://www.chemaxon.com/JChem_Base.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
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