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05_​Score_​Erosion_​for_​Multi_​Objective_​Optimization

Score erosion for multi objective optimization

This workflow selects subsets of 100 molecules that are both highly active and diverse at the same time.

Score erosion for multi objective optimization This workflow selects subsets of 100 molecules that are both highly active and diverse at the sametime. Since the Score Erosion node selects one subset for a given erosion factor, a loop is used toselect subsets with varying erosion factors. Extract and normalize pIC50 values Select 100 moleculesRead moleculesCompute distancesVary beta from 0 to 1Create list with selectedrow IDsAdd beta valueas column Score Erosion SDF Reader String Replacer String To Number(deprecated) String Replacer Math Formula Normalizer Column Rename MoSS MCSS MoleculeSimilarity Parameter OptimizationLoop Start GroupBy RowID Variable to Tablecolumn (deprecated) Loop End Score erosion for multi objective optimization This workflow selects subsets of 100 molecules that are both highly active and diverse at the sametime. Since the Score Erosion node selects one subset for a given erosion factor, a loop is used toselect subsets with varying erosion factors. Extract and normalize pIC50 values Select 100 moleculesRead moleculesCompute distancesVary beta from 0 to 1Create list with selectedrow IDsAdd beta valueas column Score Erosion SDF Reader String Replacer String To Number(deprecated) String Replacer Math Formula Normalizer Column Rename MoSS MCSS MoleculeSimilarity Parameter OptimizationLoop Start GroupBy RowID Variable to Tablecolumn (deprecated) Loop End

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On NodePit since: 2019-07-12
Last update: 2024-04-18
Created with KNIME version: v4.1.0

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