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Generate predictions with ONNX

Machine learning PyTorch ChEMBL Neural network Cheminformatics
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This workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The network generates predictions for bioactivity against 560 targets. The results are visually presented in a bisorted heatmap. The workflow also looks up whatever information is available in ChEMBL itself about the activity of the prediction compounds on the 560 targets and presents that in a second interactive view. NOTE that in order to use this workflow you also need the contents of the Data folder, which contains the saved network and information about the targets that are being predicted.

External resources

  • CHEMBL-og post about the neural network

Used extensions & nodes

Created with KNIME Analytics Platform version 4.7.1
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.4.2, 4.7.1

    knime
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    KNIME Deep Learning - TensorFlow Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.7.0

    knime
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    KNIME JavaScript Views Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.7.0

    knime
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    KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.2

    knime
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    KNIME JSON-Processing Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.2

    knime
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    KNIME Plotly Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.7.0

    knime
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    KNIME Python Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.2

    knime
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    KNIME REST Client Extension Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.4.0

    knime
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    KNIME Statistics Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.7.0

    knime
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    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.7.0

    knime
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    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.3.0

    manuelschwarze
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