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WORKFLOW1 (discussed in Manuscript)First example of reading an external dataset in CSV format, containing:CompoundID, SMiles, affinity_type, value-nM, target_IDand compute two LEI variables BEI, SEI for testing and illustration purpose.It also computes the quantity 10(PSA/MW). This value is the slope of thelines, depending only on the properties of the ligand.It is useful to monitor the polarity across the plane and can be used to color/size the points on the plots, according to this combined property. Other LEIs can be easily calculated and added using the appropriate definitions; see the following workflows.#written by C.A-Z during his visit to EBI- March 9-17, 2015 with @the help of George Papadatos.@Last annotated, June 27.2015.@Tested by C.A-Z for deposition at the KNIME examples website, Sept. 17.2015@ Further details of the application and use of this workflow will be published in:'AtlasCBS: A Graphic Tool to Map the Content of Structure-Activity Databases' by C. Abad-Zapatero in 'Software and Techniques ofr Biomolecular Modeling' Edited by Dr.Node 3Node 4Node 5BEI CalculationSEI Calculation10(PSA/MW)Node 9 File Reader RDKit DescriptorCalculation Molecule Type Cast 2D/3D Scatterplot Math Formula Math Formula Math Formula Math Formula WORKFLOW1 (discussed in Manuscript)First example of reading an external dataset in CSV format, containing:CompoundID, SMiles, affinity_type, value-nM, target_IDand compute two LEI variables BEI, SEI for testing and illustration purpose.It also computes the quantity 10(PSA/MW). This value is the slope of thelines, depending only on the properties of the ligand.It is useful to monitor the polarity across the plane and can be used to color/size the points on the plots, according to this combined property. Other LEIs can be easily calculated and added using the appropriate definitions; see the following workflows.#written by C.A-Z during his visit to EBI- March 9-17, 2015 with @the help of George Papadatos.@Last annotated, June 27.2015.@Tested by C.A-Z for deposition at the KNIME examples website, Sept. 17.2015@ Further details of the application and use of this workflow will be published in:'AtlasCBS: A Graphic Tool to Map the Content of Structure-Activity Databases' by C. Abad-Zapatero in 'Software and Techniques ofr Biomolecular Modeling' Edited by Dr.Node 3Node 4Node 5BEI CalculationSEI Calculation10(PSA/MW)Node 9 File Reader RDKit DescriptorCalculation Molecule Type Cast 2D/3D Scatterplot Math Formula Math Formula Math Formula Math Formula

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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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