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04_SimilaritySearch

Chemistry Life Sciences Similarity Search Shared Component Education

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In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clustering). The catalog of building blocks is taken from : https://zinc15.docking.org/catalogs/enaminebbe/substances/ We will first calculate the fingerprints from the compounds and the building blocks. To ensure that the settings for this calculation are the same we will create and use a shared component. Then we perform a similarity search and end with a final selection and annotation step.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.4.1
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.1, 4.4.1

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    KNIME SVG Support Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.3.0

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    RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

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