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Reactor – switching on the manual gear Presentation
Enumeration of compound libraries using virtual reactions is a powerful tool in the early phase of drug design. Through selected examples this presentation will highlight the novel featur…
September 2011
Virtual reaction design for chemists Presentation
Library enumeration is a powerful way for the generation libraries containing loads of NON-synthesizable compounds. At least not on that planned synthetic route due to activation/deactiva…
September 2010
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME Presentation
Based around ChemAxon’s discovery tools we will discuss key aspects of virtual high throughput screening methods including management and characterization of virtual libraries, alte…
Virtual synthesis and metabolism - new development Presentation
ChemAxon’s Reactor technology has recently been integrated in the Instant JChem platform providing an easy to use interface for Combichem library generation in databases. A new appl…
September 2009
Command line tools of ChemAxon: tips and tricks Presentation
ChemAxon offers a comprehensive API for programmers accessing all classes and functionalities of the JChem toolkit. Database developers often use SQL statements via the JChem Cartridge fo…
September 2009
Virtual synthesis with “smart” reactions Poster
Modeling chemical structures is a scientifically well grounded area, proving it’s self in theory as well as in practice. However, there are many traps on the road to virtual reaction pr…
November 2003
Product group:
Discovery toolkit
Reactor in Instant JChem Tutorial
August 2010
Product group:
Desktop applications
Making “Real” Molecules in Virtual Space Publication
Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration p…
January 2006
Product group:
Discovery toolkit
A screening study of ChirBase molecular database to explore the expanded chiral pool derived from the application of chiral chromatography Publication
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28,000 chiral compounds separated by chiral chromatography have been selected in ChirBase database. The enantiomers of this library can be considered as potentially being isolable…
September 2008
Collaborative R&D Presentation
May 2011
Making real molecules in virtual space Poster
May 2005
Product group:
Discovery toolkit
Chemoinformatics: Theory, Practice and Products; Chapter 2.7 Publication
Product overview in the Chapter 2.7 of the Chemoinformatics: Theory, Practice and Products book, Page 87.
January 2007
Making real molecules in virtual space Poster
The computational description of chemical structures is a well established area. The field of synthetic chemistry, however, still does not have adequate software tools, since preparative …
March 2005
How can generic reactions be specific? Virtual synthesis with “smart” reactions. Poster
High throughput screening initiated a new gold-rush in drug discovery. Although the reef of combinatorial chemistry has enriched the pharmaceutical industry with many new biologically act…
April 2004
Product group:
Discovery toolkit
Reactor demonstration Tutorial
October 2010
KNOWTOX, a Franco-Hungarian collaborative project relative to toxicity Presentation
Drug-induced hepatotoxicity or liver damage/disease is a major concern during the drug development process. Toxicity knowledge exists but data is scattered in numerous sources and can not…
June 2007
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