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Future-proofing Cheminformatics Platforms Publication
Changing organizations, shrinking budgets and concerns about costly and inflexible legacy software are prompting organizations to review their cheminformatics requirements for new product…
April 2012
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research Publication
With the recent advent of high-throughput technologies for both compound synthesis and biological screening, there
is no shortage of publicly or commercially available data
sets and datab…
June 2010
iPHACE: integrative navigation in pharmacological space Publication
Summary: The increasing availability of experimentally determined binding affinities for drugs on multiple protein targets requires the design of specific mining and visualization tools t…
February 2010
Discovery: an interactive resource for the rational selection and comparison of putative drug target proteins in malaria Publication
Background
Up to half a billion human clinical cases of malaria are reported each year, resulting in about 2.7 million deaths, most of which occur in sub-Saharan Africa. Due to the over-a…
July 2009
Product group:
IT platform toolkit
JChem Base software review Publication
Software Review by Lutz Weber: As a chemistry expert company, we were looking for a chemical database system that could be a chemical Swiss army knife solution for both routine as well as…
October 2008
Product group:
IT platform 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
A Robotic Chemistry System for the Discovery of Cancer-Specific Targeting Ligands Presentation
Improved cancer diagnostics and therapeutics will require targeting ligands with relatively high specificity for the surface of malignant cells compared to normal cells. However, the disc…
September 2010
Twenty ten, a year of JChem Presentation
The back-end (chemical engine) products of ChemAxon will be introduced with special focus on latest developments. JChem Base is a chemical database management toolkit to handle molecules,…
May 2010
Advanced structural searching using ChemAxon tools Poster
May 2005
Building a RESTful DrugBank Structure Resource Using Ruby on Rails and JChem Base Presentation
To facilitate the creation of a central structure hub for databases such as DrugBank and the Human Metabolome Database at the University of Alberta, we have integrated JChem Base with Rub…
September 2009
Development and Deployment of Reagent Logistics Solution Using JChem Base/Cartridge Presentation
Reagent logistics is a key process to enable drug discovery research. The information systems that facilitate this process allow scientists to identify, procure and track reagent samples.…
September 2011
A Searchable Map of PubChem Publication
The database PubChem was classified using 42 integer value descriptors of molecular structure, here called molecular quantum numbers (MQNs), which count atoms and bond types, polar groups…
October 2010
Product group:
IT platform toolkit
The year of chemistry with JChem - formula search, unique structures, Markush, speed ups and more Presentation
This talk will detail the latest and future developments in the JChem server products: JChem Base, Cartridge, Web Services and Markush search. The new molecular formula search types will …
September 2011
Web Based Screening Application that Accesses JChem Base via JChem Web Services Presentation
SkunkWerks used JChem to provide substructure and similarity searches across an existing Screening Library System. The solution was integrated with the existing RIA applications and Skunk…
May 2010
JChem enters Formula 1 (and formula search enters JChem) Presentation
This talk will detail the latest and future developments in the JChem server products: JChem Base, Cartridge, Web Services and Markush search. The new molecular formula search types will…
May 2011
Will Docking Work? (On My Target) Presentation
ZINC is a free database of commercially available compounds for virtual screening, available on the web at
September 2010
Product group:
IT platform toolkit
Making developing chemistry based systems easier - new (and old) languages and frameworks on the Java virtual machine. Presentation
The latest standards for enterprise systems based on the Java platform can provide new approaches bringing type-safety, better support for refactoring, more reuse, extensibility and testa…
May 2010
An Educational Tool for Learning Substructure Search Presentation
Substructure searches provide expected results, only if users are familiar with the structure query language. Understandably teach and practice are the best ways to improve such language …
September 2009
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery Publication
All molecules of up to 11 atoms of C, N, O, and F possible under consideration of simple valency, chemical stability, and synthetic feasibility rules were generated and collected in a dat…
January 2007
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