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ML Prototyping for Bioactivity Data

Cheminformatics Webportal Data Visualization Fingerprint Machine Learning
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This workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprints of molecules. The input data needs molecules in an SD file and a column containing the activity (the outcome that should be predicted). A fingerprint type can be chosen and set in the configuration. A report summarizing the input data and the modeling results can be downloaded after the workflow completion.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.2 Note: Not all extensions may be displayed.
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.1, 4.5.2

    knime
  • KNIME Ensemble Learning Wrappers Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.0, 4.5.2

    knime
  • KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.0, 4.5.0

    knime
  • KNIME Machine Learning Interpretability Extension Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME Plotly Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.1

    knime
  • KNIME Reporting Runtime Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

    knime
  • KNIME XGBoost Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.1

    knime
  • RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

    manuelschwarze
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