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Docking and ligand strain

LiveDesign Glide LigPrep MacroModel Schrodinger
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Docks the compounds with Glide. The docking pose are minimized to a local minimum and a conformational search is run to find the global minimum. Calculates the conformation energy difference between the local and the global minima. Aligns the global and local minimum conformations on the initial binding pose. [32163] 21.2.0

Used extensions & nodes

Created with KNIME Analytics Platform version 4.6.1 Note: Not all extensions may be displayed.
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    KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    KNIME Base nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.1

    knime
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    KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Versions 22.2.110, 22.4.105

    Schroedinger profile image
    schroedinger
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