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4D-QSAR ML Only Binding Features

4D-QSAR ML Only Binding Features
Node 3Node 4Node 74Node 186Node 219Node 228Node 233Node 318Node 319Node 441Node 517Node 522Node 578Node 583Node 590Node 592Node 594Node 608Node 609Node 624Node 640Node 643Node 644Node 645Node 646Node 652Node 662Node 224Node 224Node 224Node 224Node 674Node 675Node 676Node 677Node 678CSV Reader Column Filter GroupBy List Files RowID ReferenceRow Filter ReferenceRow Filter String Manipulation String Manipulation Java IF (Table) String Manipulation String Manipulation Table Row ToVariable Loop Start Reading_the_Dockings&Rescorings Correlation ofDockings with pchembl Choosing Best Algorithmand Parameters 4dockedposes Train 4dockedposes Test Best dockedposeTest Variable Loop End Java IF (Table) Java IF (Table) Java IF (Table) End IF End IF End IF RF Final Model Training& External Validation RF_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized Create File Name String Manipulation(Variable) RF Final Model Training& External Validation XGBoost Final Model Training& External Validation XGBoost Final Model Training& External Validation Node 3Node 4Node 74Node 186Node 219Node 228Node 233Node 318Node 319Node 441Node 517Node 522Node 578Node 583Node 590Node 592Node 594Node 608Node 609Node 624Node 640Node 643Node 644Node 645Node 646Node 652Node 662Node 224Node 224Node 224Node 224Node 674Node 675Node 676Node 677Node 678CSV Reader Column Filter GroupBy List Files RowID ReferenceRow Filter ReferenceRow Filter String Manipulation String Manipulation Java IF (Table) String Manipulation String Manipulation Table Row ToVariable Loop Start Reading_the_Dockings&Rescorings Correlation ofDockings with pchembl Choosing Best Algorithmand Parameters 4dockedposes Train 4dockedposes Test Best dockedposeTest Variable Loop End Java IF (Table) Java IF (Table) Java IF (Table) End IF End IF End IF RF Final Model Training& External Validation RF_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized RF_10Fold_FullyParametrized XGBoost_10Fold_FullyParametrized Create File Name String Manipulation(Variable) RF Final Model Training& External Validation XGBoost Final Model Training& External Validation XGBoost Final Model Training& External Validation

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Created by: Arash
Created at: 2020-09-17
On NodePit since: 2021-11-24
Last update: 2024-12-17
Created with KNIME version: v4.2.3
Tags: Drug DiscoveryDrug DesignCheminformaticsComputer-Aided Drug DesignCADD4D-QSAR4-Dimensional Quantitative Structure-Activity RelationshipDocking

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