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Work-Flow-no-4-Read-Calculate-Plot-Neuraminidase-initial-data 4

WORKFLOW 4 (ADDITIONAL EXAMPLE not discussed in manuscript)Example of reading a fully expanded ChEMBL target-extracted file with the affinity data for Neuraminidase. Added seven columns: PSAoverMW, BEI, SEI, NBEI, NSEI, nBEI and mBEI and plotted with 2D/3D scatterplot or Simple Scatter Plot for comparison. Computed descriptors with the RDKit Descriptor calculators and added columns (NHEA, NPOL(N+O)-Lipinski)) and MW, TPSA. Then added the nodes to do the algebraand the scatter plot node to plot the columns of choice to produce a 'MiniAtlasCBS' for that target. The data could be selected (Ki vis. IC50, Kd etc) as needed to plot only subsets (e.g. retaining only IC50 and Ki) using the Table validator module.The input data file is in *.txt mode. Input file: Neuraminidase-15_21_03-21.txt Tested by C.A-Z for deposition at the KNIME workflow examples website, Sept. 17.2015.Node 210PSA/MWBEISEISMILEStoStructureProperty Cal.NBEINSEInBEImBEINode 12 File Reader Scatter Plot Math Formula Math Formula Math Formula Molecule Type Cast RDKit DescriptorCalculation Math Formula Math Formula Math Formula Math Formula 2D/3D Scatterplot WORKFLOW 4 (ADDITIONAL EXAMPLE not discussed in manuscript)Example of reading a fully expanded ChEMBL target-extracted file with the affinity data for Neuraminidase. Added seven columns: PSAoverMW, BEI, SEI, NBEI, NSEI, nBEI and mBEI and plotted with 2D/3D scatterplot or Simple Scatter Plot for comparison. Computed descriptors with the RDKit Descriptor calculators and added columns (NHEA, NPOL(N+O)-Lipinski)) and MW, TPSA. Then added the nodes to do the algebraand the scatter plot node to plot the columns of choice to produce a 'MiniAtlasCBS' for that target. The data could be selected (Ki vis. IC50, Kd etc) as needed to plot only subsets (e.g. retaining only IC50 and Ki) using the Table validator module.The input data file is in *.txt mode. Input file: Neuraminidase-15_21_03-21.txt Tested by C.A-Z for deposition at the KNIME workflow examples website, Sept. 17.2015.Node 210PSA/MWBEISEISMILEStoStructureProperty Cal.NBEINSEInBEImBEINode 12 File Reader Scatter Plot Math Formula Math Formula Math Formula Molecule Type Cast RDKit DescriptorCalculation Math Formula Math Formula Math Formula Math Formula 2D/3D Scatterplot

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Created by: gabriel
Created at: 2014-07-07
On NodePit since: 2019-07-12
Last update: 2024-11-21
Created with KNIME version: v3.7.1

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