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  • Docking and ligand strain
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Docking and ligand strain - to be run in LiveDesign

LiveDesign Glide LigPrep MacroModel
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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.

Used extensions & nodes

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

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
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    KNIME Core Trusted 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 Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

    knime
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    Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Versions 20.3.106, 20.4.48

    Schroedinger profile image
    schroedinger
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