Library

AMRI Leverages Instant JChem for Compound Libraries

Sep 15, 2016 - Presentation
AMRI recently launched a Compound Library Consortium (CLC), to deliver 70,000 compounds within 2.5 years for three different partners. AMRI selected Instant JChem (IJC) from ChemAxon to …

Making “Real” Molecules in Virtual Space

Jan 13, 2006 - Publication
Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration p…
abbot

Experiences with Reactor in Pipeline Pilot

Sep 15, 2009 - 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 …
daniel lowe

Recent Improvements in Marvin 6.0 Version: Reaction Atom Mapping and its Application to Reaction Validation in Pharmaceutical ELNs

Sep 25, 2013 - Presentation
Automatic atom mapping attempts to determine the correspondence between the atoms of the reactants and products of a chemical reaction. Such mappings are useful for allowing greater speci…
zhenbin

Reaction scheme: Capture, Iterator, and Parser

Sep 28, 2011 - 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…

Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry

Jun 21, 2011 - Publication
One of the major obstacles in metabolomics is the identification of unknown metabolites. We tested constraints for reidentifying the correct structures of 29 known metabolite peaks from G…
ivan

Reactor – switching on the manual gear

May 18, 2011 - 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…
Author: ()
Related products: Instant JChem, JChem for Excel
virtualsynthesis

Virtual synthesis with “smart” reactions

Nov 15, 2003 - 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…
ct

Making real molecules in virtual space

Mar 15, 2005 - 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 …
reactor

Virtual reaction design for chemists

May 19, 2010 - 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…
pirok

Virtual synthesis and metabolism - new development

Sep 15, 2009 - 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…
Products: Reactor, Metabolizer
api

Command line tools of ChemAxon: tips and tricks

Sep 16, 2009 - 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…
tominreactor

Reaction Library Design

May 29, 2013 - Presentation
ChemAxon’s Reaction Library provides a full spectrum of organic chemical reactions used in synthetic routes from recent chemical literature. It incorporates both experimental and in-sil…
Author: ()
Product group: Discovery toolkit
reactor

How can generic reactions be specific? Virtual synthesis with “smart” reactions.

Apr 1, 2004 - 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…
markush

Demonstration of ChemAxon’s Database Management Tools (JChem for Excel and Instant JChem) and virtual library design with Reactor

May 22, 2012 - Presentation
JChem for Excel and Instant JChem are both powerful database management tools and various ChemAxon products, including virtual library creation from reactions (Reactor), are seamlessly in…
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