Sci/Tech Product Presentations
Instant JChem is ChemAxon’s desktop chemistry solution, allowing scientists to manage and search chemical structures and related information. This presentation gives an overview about the most important features of the Instant JChem, it describes the typical users of the tool and gives an idea about the upcoming developments for short and medium terms.
Full abstractThe description of the Instant JChem is built around ten bullet points:
- Simple and flexible deployment
- Create and manage structure databases
- Import/export/merge/edit data
- Build tabular and form based reports
- Run combined structure and data searches
- Structure based predictions
- Manage relational data
- Access sophisticated chemistry features
- Collaborate with other users
- Extensible
Among the most typical usage scenarios of the Instant JChem the building of the database is fundamental. Afterwards customers usually use the Instant JChem to create reports from the existing database, share data and customize the tool to fulfill their own needs. The future development of the product contains mostly the synchronization with other JChem releases. It means that the next release of the Instant JChem will improve the database’s server, the schema editor, the handling of the URL fields and probably the Reactor will be integrated to it.
2009 Instant JChem Seminar Series · Feb-March 2009
For the 2009-2010 webinars please click here.
The Markush structures describe a compound class by generic notation through R-groups, atom or bond lists, repeating units, position or homology variation, etc. and so they are feasible to define the patent claims and combinatorial libraries. The ChemAxon’s Markush project aims to extend structural search capabilities and enable the Markush enumeration.
Full abstractThe first part of the presentation gives an overview of the existing Markush functionalities, like the features of the combinatorial Markush structure handling, the existing enumeration methods and the Markush structure reduction. The Markush features are implemented as Markush database tables in two chemical databases of the ChemAxon, in the JChem Base and in the Instant JChem. Among the 2009 improvements worth to mention the repeating unit with repetition ranges, the homology groups and the identification of R-group definitions from reagent files.
Regarding the future the ChemAxon’s Markush development plans are related mostly to the patent claims.
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Structural searching techniques are invaluable tools in all cheminformatics systems including but not limited to rational drug design, compound registration systems and laboratory information management systems.
Full abstractJChem, one of ChemAxon’s major suites of programs, provides a very rich set of features related to structural searches. These features are demonstrated by examples. Covered topics are: substructure, exact, superstructure, MCS (maximum common substructure) and similarity searching. Reaction and R-group searches (including R-logic) are also available, which are complemented by a rich set of query features. SMARTS and query features of the MDL formats are supported.
The database components of JChem are also described: JChem Base and JChem Cartridge for Oracle. An example of a fast MCS-based clustering is also presented.
Finally the recently developed descriptive Chemical Terms Language is demonstrated by powerful structural searches.
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