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  6. Summer School 2025Summer School 2025
  7. SummerSchool2025SummerSchool2025
  8. day2day2
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day2

<p>Workflow for day 2 of the Summer School, showing the basics of creating classification models and a similarity search for SERT inhibitors. </p><p><strong>Disclaimer: </strong>This workflow is built for the purpose of showing basic KNIME functionality. There might be more efficient ways to solve the task. In addition, more elaborate steps would be necessary in a real life use-case (e.g., feature selection, cross validation,...).</p>

Nodes

  • Molecule Type Cast6 ×
  • Component Input5 ×
  • Component Output5 ×
  • Table Reader5 ×
  • Table View5 ×
  • RDKit Fingerprint4 ×
  • RDKit From Molecule4 ×
  • Scorer (JavaScript)4 ×
  • Table Creator4 ×
  • Parallel Coordinates Plot3 ×
  • RDKit Descriptor Calculation3 ×
  • Column Filter2 ×
  • Joiner2 ×
  • ROC Curve2 ×
  • Similarity Search2 ×
  • Column Renamer1 ×
  • Decision Tree Learner1 ×
  • Decision Tree Predictor1 ×
  • Loop End (Column Append)1 ×
  • Molecule Widget (Labs)1 ×
  • RowID1 ×
  • Partitioning1 ×
  • Table Row to Variable Loop Start1 ×
  • Tree Ensemble Learner1 ×
  • Tree Ensemble Predictor1 ×
  • Variable to Table Row1 ×

Extensions

  • FeatureKNIME Base Chemistry Types & Nodes
  • FeatureKNIME Base nodes
  • FeatureKNIME Distance Matrix
  • FeatureKNIME Ensemble Learning Wrappers
  • FeatureKNIME JavaScript Views (Labs)
  • Show all 8 modules

Links

  • EUROPIN Summer School on Drug Design 2025
    pharminfo.univie.ac.at/summerschool/2025/

Download

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

Download Workflow
Created by: Daniela
Created at: 2025-09-03
On NodePit since: 2025-09-12
Last update: 2025-09-12
Created with KNIME version: v5.5.0

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