ChemAxon's JChem Nodes on the KNIME workbench

presentation · 13 years ago
by Shunichi Ozawa (Infocom Corporation)

Not only Computer Chemists but also various researchers access a lot of different software and data resources in a broad range area in drug discovery. The workflow solution that can deal with the combination of different applications and data sources as the protocol in the same platform is recognized as very effective tools.

"KNIME" is a workflow solution that ( in Germany develops, and is distributed free of charge as open source. Major modeling software development companies such as SCHrödinger and Tripos are already partners of KNIME. So it seems that KNIME considers the use of modeler as well as cheminformatician.

This time, Infocom released "JChemExtensions" that is able to use the ChemAxon tool with core capabilities for structure visualization, search and management, property prediction on the KNIME. It also make use of the characteristics of chemical structure search engine of JChem, so researchers can access chemical structures stored in a JChem data cartridge or other relational database on the KNIME workbench. We will demonstrate a number of nodes and show how easy it is to make.