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CA IX XGBoost Classification - Random 5-Fold Cross-Validation

Evaluation Metrics of the Model Descriptor and fingerprint generation Dataset Curation Generate fingerprintExtract columnsneeded for ML nodesSplit fingerprint to one bit per columnString to SmilesSmiles to RDKitCAIX-KiCHEMBL-databaseChanges "None" to "" in AlogP columnAlogP>5 removalKi into pKitransformationRemove missing values in Ki columnActive/InactiveClassificationObtain Murko Scaffold (only use when MS splitting)Murko Scaffoldto SMILESDe-duplication ofrepeated moleculesTable with numberof k-foldsEvaluation MetricsMean calculationColumnRenameTest Set Evaluationmetrics tableDescriptor CalculationSalt removalFrom RDKit to SMILESIn-domainaverageOut-domain averageColumnRenameColumnRenameMean % In-domainMean % out-domainEvaluation metricsIn-domain tableColumnRenameEvaluation MetricsIn-domain calculationEvaluation MetricsOut-domain calculationColumnRenameEvaluation metricsOut-Domain tableTrain Set Evaluationmetrics tableColumnRenameEvaluation MetricsMean calculationStructure NormalizerRetrieve only exact Ki measurementsFilter by Assay FormatOnly nM Ki valuesSmiles to RDKitRDKit Fingerprint Column Filter Expand Bit Vector Molecule Type Cast RDKit From Molecule CSV Reader String Manipulation(Multi Column) Row Filter Math Formula Rule-basedRow Filter Rule Engine RDKit FindMurcko Scaffolds RDKit Canon SMILES ROC Curve GroupBy Table Creator GroupBy Column Rename Partition of compoundsinto k-folds Table View RDKit DescriptorCalculation RDKit Salt Stripper Removal of pKiz-score outliers RDKit Canon SMILES GroupBy GroupBy String To Number GroupBy Column Rename Column Rename GroupBy String To Number Table View Table View Table View Column Rename GroupBy GroupBy Column Rename Table View Table View Column Rename GroupBy XGBoostLinearClass andTanimoto Evaluation RDKit StructureNormalizer Row Filter Row Filter Row Filter RDKit From Molecule Evaluation Metrics of the Model Descriptor and fingerprint generation Dataset Curation Generate fingerprintExtract columnsneeded for ML nodesSplit fingerprint to one bit per columnString to SmilesSmiles to RDKitCAIX-KiCHEMBL-databaseChanges "None" to "" in AlogP columnAlogP>5 removalKi into pKitransformationRemove missing values in Ki columnActive/InactiveClassificationObtain Murko Scaffold (only use when MS splitting)Murko Scaffoldto SMILESDe-duplication ofrepeated moleculesTable with numberof k-foldsEvaluation MetricsMean calculationColumnRenameTest Set Evaluationmetrics tableDescriptor CalculationSalt removalFrom RDKit to SMILESIn-domainaverageOut-domain averageColumnRenameColumnRenameMean % In-domainMean % out-domainEvaluation metricsIn-domain tableColumnRenameEvaluation MetricsIn-domain calculationEvaluation MetricsOut-domain calculationColumnRenameEvaluation metricsOut-Domain tableTrain Set Evaluationmetrics tableColumnRenameEvaluation MetricsMean calculationStructure NormalizerRetrieve only exact Ki measurementsFilter by Assay FormatOnly nM Ki valuesSmiles to RDKitRDKit Fingerprint Column Filter Expand Bit Vector Molecule Type Cast RDKit From Molecule CSV Reader String Manipulation(Multi Column) Row Filter Math Formula Rule-basedRow Filter Rule Engine RDKit FindMurcko Scaffolds RDKit Canon SMILES ROC Curve GroupBy Table Creator GroupBy Column Rename Partition of compoundsinto k-folds Table View RDKit DescriptorCalculation RDKit Salt Stripper Removal of pKiz-score outliers RDKit Canon SMILES GroupBy GroupBy String To Number GroupBy Column Rename Column Rename GroupBy String To Number Table View Table View Table View Column Rename GroupBy GroupBy Column Rename Table View Table View Column Rename GroupBy XGBoostLinearClass andTanimoto Evaluation RDKit StructureNormalizer Row Filter Row Filter Row Filter RDKit From Molecule

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Created by: toledom
Created at: 2026-02-11
On NodePit since: 2026-10-01
Last update: 2026-10-01
Created with KNIME version: v4.7.8

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