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QSAR ML Only 2D Features

QSAR ML Only 2D Features
Node 707Node 708Node 709Node 710Node 711Node 712Node 713Node 714Node 715Node 716Node 717Node 224Node 719Node 720Node 721Node 722Node 224Node 224Node 725Node 726Node 224Node 728Node 729Node 730Node 731Node 732List Files 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test Extract TableDimension CSV Reader XGBoost Final Model Training& External Validation Partitioning Column Filter Java IF (Table) Java IF (Table) String Manipulation String Manipulation RF_10Fold_FullyParametrized_withPCA String Manipulation Table Row ToVariable Loop Start End IF End IF XGBoost_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized_withPCA String Manipulation(Variable) RF Final Model Training& External Validation RF_10Fold_FullyParametrized String Manipulation Java IF (Table) 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Choosing Best Algorithmand Parameters Variable Loop End Node 707Node 708Node 709Node 710Node 711Node 712Node 713Node 714Node 715Node 716Node 717Node 224Node 719Node 720Node 721Node 722Node 224Node 224Node 725Node 726Node 224Node 728Node 729Node 730Node 731Node 732List Files 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test Extract TableDimension CSV Reader XGBoost Final Model Training& External Validation Partitioning Column Filter Java IF (Table) Java IF (Table) String Manipulation String Manipulation RF_10Fold_FullyParametrized_withPCA String Manipulation Table Row ToVariable Loop Start End IF End IF XGBoost_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized_withPCA String Manipulation(Variable) RF Final Model Training& External Validation RF_10Fold_FullyParametrized String Manipulation Java IF (Table) 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Choosing Best Algorithmand Parameters Variable Loop End

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Created by: inrp
Created at: 2020-10-05
On NodePit since: 2021-11-24
Last update: 2024-10-04
Created with KNIME version: v4.2.3
Tags: Drug DiscoveryDrug DesignCheminformaticsComputer-Aided Drug DesignCADDBinding AffinityQSARQuantitative Structure-Activity Relationship

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