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Reaction scheme: Capture, Iterator, and Parser Presentation
Reaction scheme is a common form to illustrate synthesis planning and execution. It will be ideal to capture the information as it is. Yet, a system should be able to iterate the compound…
September 2011
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
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…
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
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
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
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
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
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…
May 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…
May 2010
Experiences with Reactor in Pipeline Pilot Presentation
Virtual libraries are potentially a source of novel compounds which could be used in virtual screening, lead optimization and lead hopping. In order for a virtual compound library to be …
September 2009
Screening Multicomponent Reactions for X-Linked Inhibitor of Apoptosis-Baculoviral Inhibitor of Apoptosis Protein Repeats Domain Binder Publication
We report a second example of a general reaction screening approach to discover low molecular weight inhibitors of protein protein interactions. On the basis of the known pharmacophore mo…
January 2011
Product group:
Discovery toolkit
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
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
Making real molecules in virtual space Poster
May 2005
Product group:
Discovery toolkit
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
Chemical phylogenetics of histone deacetylases Publication
The broad study of histone deacetylases in chemistry, biology and medicine relies on tool compounds to derive mechanistic insights. A phylogenetic analysis of class I and II histone deace…
February 2010
Product group:
Discovery toolkit
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