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4D-QSAR ML Both Binding and 2D Features

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Node 3Node 4Node 74Node 186Node 211Node 219Node 227Node 228Node 233Node 241Node 318Node 319Node 323Node 324Node 350Node 373Node 441Node 517Node 522Node 224Node 224Node 578Node 583Node 587Node 589Node 590Node 591Node 592Node 594Node 224Node 224Node 598Node 599Node 601Node 602Node 605Node 607Node 608Node 609Node 624Node 633Node 640Node 643Node 644Node 645Node 646Node 647Node 648Node 649Node 650Node 651Node 652Node 653Node 662Node 663Node 664Node 665Node 224Node 224Node 224Node 224Node 224Node 224Node 224Node 224CSV Reader Column Filter GroupBy List Files ReferenceColumn Filter RowID Partitioning ReferenceRow Filter ReferenceRow Filter String Manipulation(Variable) String Manipulation String Manipulation String Manipulation String Manipulation Joiner Row Filter Java IF (Table) String Manipulation String Manipulation XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized Table Row ToVariable Loop Start Reading_the_Dockings&Rescorings Column Filter 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test Correlation ofDockings with pchembl 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Choosing Best Algorithmand Parameters 2d+4dockedposesTrain XGBoost_10Fold_FullyParametrized_withPCA RF_10Fold_FullyParametrized_withPCA String Manipulation String Manipulation String Manipulation String Manipulation String Manipulation String Manipulation 2d+4dockedposesTest 2d+Bestdockedpose Test Variable Loop End Column Filter Java IF (Table) Java IF (Table) Java IF (Table) End IF End IF RF Final Model Training& External Validation End IF Java IF (Table) XGBoost Final Model Training& External Validation Java IF (Table) End IF End IF RF Final Model Training& External Validation XGBoost Final Model Training& External Validation RF Final Model Training& External Validation XGBoost Final Model Training& External Validation RF_10Fold_FullyParametrized RF_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized RF_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized Node 3Node 4Node 74Node 186Node 211Node 219Node 227Node 228Node 233Node 241Node 318Node 319Node 323Node 324Node 350Node 373Node 441Node 517Node 522Node 224Node 224Node 578Node 583Node 587Node 589Node 590Node 591Node 592Node 594Node 224Node 224Node 598Node 599Node 601Node 602Node 605Node 607Node 608Node 609Node 624Node 633Node 640Node 643Node 644Node 645Node 646Node 647Node 648Node 649Node 650Node 651Node 652Node 653Node 662Node 663Node 664Node 665Node 224Node 224Node 224Node 224Node 224Node 224Node 224Node 224CSV Reader Column Filter GroupBy List Files ReferenceColumn Filter RowID Partitioning ReferenceRow Filter ReferenceRow Filter String Manipulation(Variable) String Manipulation String Manipulation String Manipulation String Manipulation Joiner Row Filter Java IF (Table) String Manipulation String Manipulation XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized Table Row ToVariable Loop Start Reading_the_Dockings&Rescorings Column Filter 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test Correlation ofDockings with pchembl 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Choosing Best Algorithmand Parameters 2d+4dockedposesTrain XGBoost_10Fold_FullyParametrized_withPCA RF_10Fold_FullyParametrized_withPCA String Manipulation String Manipulation String Manipulation String Manipulation String Manipulation String Manipulation 2d+4dockedposesTest 2d+Bestdockedpose Test Variable Loop End Column Filter Java IF (Table) Java IF (Table) Java IF (Table) End IF End IF RF Final Model Training& External Validation End IF Java IF (Table) XGBoost Final Model Training& External Validation Java IF (Table) End IF End IF RF Final Model Training& External Validation XGBoost Final Model Training& External Validation RF Final Model Training& External Validation XGBoost Final Model Training& External Validation RF_10Fold_FullyParametrized RF_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized RF_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized_withPCA XGBoost_10Fold_FullyParametrized

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Created by: Arash
Created at: 2020-09-17
On NodePit since: 2023-12-14
Last update: 2024-12-17
Created with KNIME version: v4.2.3
Tags: Drug DiscoveryDrug DesignCheminformaticsComputer-Aided Drug DesignCADD4-Dimensional Quantitative Structure-Activity Relationship4D-QSAR

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