Workflow was designed as part of the 5th KNIME UGM Meeting 1-3rd February 2012.
Workflow details usage of a number of community nodes; - Erlwood Lilly nodes, - RDKit nodes, - Indigo nodes. These nodes are highlighted with various colours. 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. - Murcko Scaffold and Carbon Framework Generatio, as well as KNIME Hiliting. - Generating Automatically Structural Matched Pairs. - Generating Free Wilson Matrix for further SAR Analysis including; - Matched Pairs, Substructure Searching, Functional Group Analysis. - Generating Similarity Matched Pairs using Fingerprints. - Generating Common Scaffolds using Clustering and Fingerprints. Simon Richards.