This workflow demonstrates the access to a database containing chemical structures and assay results, the calculation of chemical properties and subsequent evaluation of the Lipinski RO5. The results are summarized in a report that also contains a list of the newest database entries. The workflow execution can be scheduled to happen on a regular basis to create a report for documentation (see the link below for more information on workflow scheduling). Note that the scheduling functionality requires a server setup.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.3.0
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