Icon

CA IX XGBoost Classification - Final Model & Prospective Prediction

Dataset Curation Descriptor and fingerprint generation 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 ScaffoldMurko Scaffoldto SMILESDe-duplication ofrepeated moleculesTable with numberof k-foldsEvaluationmetrics tableDescriptor CalculationSalt removalFrom RDKit to SMILESCSV file with activity prediction for new compoundsFilter by Assay FormatRetrieve only exact Ki measurementsOnly nM Ki valuesStructure NormalizerRemove non-allowed values for CSVRDKit 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 GroupBy Table Creator Table View RDKit DescriptorCalculation RDKit Salt Stripper Removal of pKiz-score outliers RDKit Canon SMILES CSV Writer XGBoost Linear Learnerand Tanimoto Evaluation Row Filter Row Filter Row Filter Partition of compoundsinto k-folds RDKit StructureNormalizer Column Filter Dataset Curation Descriptor and fingerprint generation 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 ScaffoldMurko Scaffoldto SMILESDe-duplication ofrepeated moleculesTable with numberof k-foldsEvaluationmetrics tableDescriptor CalculationSalt removalFrom RDKit to SMILESCSV file with activity prediction for new compoundsFilter by Assay FormatRetrieve only exact Ki measurementsOnly nM Ki valuesStructure NormalizerRemove non-allowed values for CSVRDKit 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 GroupBy Table Creator Table View RDKit DescriptorCalculation RDKit Salt Stripper Removal of pKiz-score outliers RDKit Canon SMILES CSV Writer XGBoost Linear Learnerand Tanimoto Evaluation Row Filter Row Filter Row Filter Partition of compoundsinto k-folds RDKit StructureNormalizer Column Filter

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!