Post subject: Sketching and viewing with Marvin: features, tips and tricks
Posted: Sat May 24, 2008 9:18 pm
Title: Sketching and viewing with Marvin: features, tips and tricks
Presenter: Akos Papp
Abstract: This general presentation on Marvin will summarize the features, and detail the latest additions and improvements. The most important and newest features will be demonstrated, providing tips and tricks for their quicker and easier usage. The list of potential future features will also be presented, including the "traditional" voting session.
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Post subject: Chemical Database Management with JChem Base and Cartridge
Posted: Sat May 24, 2008 9:19 pm
Title: Chemical Database Management with JChem Base and Cartridge
Presenter: Szabolcs Csepregi
Abstract: JChem Base is a chemical database management toolkit to handle chemical structures and associated data (user-defined or predicted), stored in relational databases. JChem Cartridge provides similar functionality highly integrated into Oracle as well as an Oracle interface to other ChemAxon products.
The presentation will overview the main features, performance and interfaces of both products and will include a demo. Developments since the last UGM will be presented, with an open discussion of future plans.
Abstract:ChemAxon provides some tools for the transformation of molecules. The overview of these technologies will be followed by the demonstration of Standardizer and Reactor focusing on the new features, a new fragmentation tool and the upcoming Metabolizer application will be introduced for the first time.
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Post subject: Combinatorial Markush at ChemAxon: from drawing to analysis
Posted: Sat May 24, 2008 9:22 pm
Title: Combinatorial Markush at ChemAxon: from drawing to analysis
Presenter: Szabolcs Csepregi
Abstract: Markush structure handling at ChemAxon range of products will be presented, including drawing, visualization and generation of Markush structures, Markush enumeration techniques and searching. It will be shown how libraries more complex than 10^30 library size are handled, with the generic description including R-groups, atom and bond lists, link nodes and position variation. Further developments towards patent Markush structure handling will be also discussed.
Abstract: As a recent change in the ChemAxon - SciTegic collaboration, ChemAxon took over the responsibility for developing the ChemAxon Pipeline Pilot component collection with continued active support from our partner. A new, improved collection package has been released since then by ChemAxon in March 2008. The presentation covers the new components, improvements of existing components and plans for future development.
Abstract: JChem for Excel allows scientists to use JChem's features in the popular Office environment. It is implemented in .NET, so it also demonstrates the possibilities of integrating the Java based JChem, with .NET using open source technologies. The initial features are: Searching JChem databases, searching JChem Cartridge, R-group decomposition, calculation of molecular properties, SDF, XML import export.
Post subject: Calculator plugins - physico-chemical properties in a blink
Posted: Sat May 24, 2008 9:25 pm
Thursday May 8th
Title: Calculator plugins - physico-chemical properties in a blink
Presenter: Annamaria Jakab
Abstract: ChemAxon's Calculator Plugins help drug development planning, reaction optimization, combinatorial library handling by estimating the most important physico-chemical and descriptive properties of molecules. A wide variety of different plugins will be presented together with usage examples from the chemist's point of view. New features such as Markush enumeration and improvement of already existent plugins and future implementations will also be discussed.
Abstract: Clustering chemical structures alleviates the tedious task of browsing a large set of compounds by grouping individual structures into generic categories. ChemAxon's JKlustor product offers clustering solutions ranging from similarity based non-hierarchical method to a pure graph based technique. This latter exhibits some clear advantages over the more conventional approaches: clusters are more likely to meet human expectations and tangible explanation why certain compounds are grouped together is also produced. And even it is faster.
If you 'farm your classes' then it's time to 'MCS your library'!
Post subject: Instant JChem - latest developments and future plans
Posted: Sat May 24, 2008 9:46 pm
Title: Instant JChem - latest developments and future plans
Presenter: Tim Dudgeon
Institution: ChemAxon
Abstract: Instant JChem is ChemAxon's desktop solution for chemistry. We will present the recent developments which have been primarily in improving the ability to deploy Instant JChem to a large community of users, and for those users to share information. We will also describe the functionality that is currently under development.
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