I am pleased to announce that the workflow which was designed by Eli Lilly UK as part of the 5th KNIME UGM Meeting 1-3rd February 2012 is now available for download from the KNIME Example Workflow Server under 050_Applications and called 050006_ComplexSARAnalysis. The purpose of the workflow is to showcase the use of a number of chemistry related nodes from Erlwood Lilly UK, RDKit, and Indigo and how these can be combined together with the KNIME core nodes to provide real Medicinal Chemistry applications.
Workflow requires KNIME release v2.5.4 or higher, and uses a number of community nodes which must be installed in KNIME prior to usage;
- Erlwood Lilly nodes,
- RDKit nodes,
- Indigo nodes.
These nodes are highlighted with various colours inside the workflow.
Notes are provided in the workflow in light yellow and dark blue annotation boxes to try and explain the process in the workflow.
The applications this workflow provides are;
- Use of 2D/3D Viewer to measure R2 correlations.
- Use of Merging two datasets together.
- Murcko Scaffold and Carbon Framework Generation, as well as KNIME Hiliting.
- Generating Automatically Structural Matched Pairs.
- Generating Free Wilson Matrix for further SAR Analysis including;
- Matched Pairs,
- Substructure Searching via either RDKit or Indigo nodes,
- Functional Group Trend Analysis.
- Generating Similarity Matched Pairs using Fingerprints.
- Generating Common Scaffolds using Clustering and Fingerprints.
Many thanks, and please enjoy the workflow.
Simon Richards, Eli Lilly UK.