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Docking and ligand strain - to be run in LiveDesign

LiveDesignGlideLigPrepMacroModel
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Jan 31, 2020 9:33 AM
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Docks the compounds with Glide, minimizes the binding pose conformation to a local minimum and runs a conformational search to find the global minimum. Calculates the conformation energy difference between the local and the global minima. Aligns the global minimum conformation on the initial binding pose.
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Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.1
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    KNIME Base Chemistry Types & NodesTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

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    KNIME CoreTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
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    KNIME Math Expression (JEP)Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    knime
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    KNIME Quick FormsTrusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
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    Schrödinger Extensions for KNIMETrusted extension

    Schrödinger

    Versions 20.3.106, 20.4.48

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