A Chemical Library Design Tool
As the usage of parallel synthesis in early stage drug discovery has evolved, medicinal chemists have demanded ever more sophisticated tools for the design and virtual screening of potential chemical libraries. We have created and deployed a chemical library design tool (LDT) using ChemAxon technology along with the Infocom nodes in KNIME. Users enumerate potential libraries with Reactor, employing curated reactions and add standardized calculated properties. Custom KNIME nodes call back-end services on a high-performance computing grid to enable computationally intensive calculations (e.g. Open Eye ROCS) with result sets pushed back to the user on reconnection. Library profile shaping in Spotfire allows the selection of reaction sets with optimized properties, which are then pushed back into KNIME for further processing and export.