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QSAR ML Prediction Only 2D Features

QSAR ML Prediction Only 2D Features
Node 543Node 544Node 545Node 589Node 591Node 599Node 600Node 601Node 603Node 604Node 605Node 606Node 607Node 608Node 610Node 611Node 612Node 613Node 614Node 617Node 619Node 620Node 621Node 630Node 631Node 632Node 633Node 634Node 635Node 636Node 637Node 643Node 646Node 647Node 650Node 666Node 667Node 668Node 669Node 670Node 671Node 672Node 673Random Forest Predictor(Regression) XGBoost Predictor(Regression) Model Reader 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Excel Reader (XLS) ReferenceRow Filter CSV Reader CSV Reader Table Row ToVariable Loop Start String Manipulation(Variable) Create File Name String Manipulation(Variable) Create File Name String Manipulation(Variable) CSV Reader Create File Name Row Filter Table Rowto Variable Java IF (Table) End IF Column Filter Java IF (Table) Math Formula(Multi Column) Column Filter Create File Name End IF Column Filter Column Rename Loop End (ColumnAppend) Excel Writer (XLS) Excel Reader (XLS) RF Final Model Training& External Validation XGBoost Final Model Training& External Validation Java IF (Table) CSV Reader Column Filter Partitioning IF Switch Domain_Applicables_Basedon_Similarity_or_Leverage Java IF (Table) End IF Node 543Node 544Node 545Node 589Node 591Node 599Node 600Node 601Node 603Node 604Node 605Node 606Node 607Node 608Node 610Node 611Node 612Node 613Node 614Node 617Node 619Node 620Node 621Node 630Node 631Node 632Node 633Node 634Node 635Node 636Node 637Node 643Node 646Node 647Node 650Node 666Node 667Node 668Node 669Node 670Node 671Node 672Node 673Random Forest Predictor(Regression) XGBoost Predictor(Regression) Model Reader 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Test 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training 2D Descriptors & Fingerprint Calculaiton andCorrelation Dimension-Reduction for Training Excel Reader (XLS) ReferenceRow Filter CSV Reader CSV Reader Table Row ToVariable Loop Start String Manipulation(Variable) Create File Name String Manipulation(Variable) Create File Name String Manipulation(Variable) CSV Reader Create File Name Row Filter Table Rowto Variable Java IF (Table) End IF Column Filter Java IF (Table) Math Formula(Multi Column) Column Filter Create File Name End IF Column Filter Column Rename Loop End (ColumnAppend) Excel Writer (XLS) Excel Reader (XLS) RF Final Model Training& External Validation XGBoost Final Model Training& External Validation Java IF (Table) CSV Reader Column Filter Partitioning IF Switch Domain_Applicables_Basedon_Similarity_or_Leverage Java IF (Table) End IF

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Created by: Arash
Created at: 2020-12-02
On NodePit since: 2021-11-24
Last update: 2024-04-26
Created with KNIME version: v4.2.3
Tags: Drug DiscoveryDrug DesignCheminformaticsComputer-Aided Drug DesignCADDBinding AffinityQSARQuantitative Structure-Activity Relationship

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