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Validate Docking Parameters

Docking Glide LigPrep Prime
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Prepare and concatenate a set of co-crystallized, known active, and inactive compounds. Dock them with Glide SP and XP to compare the results using an enrichment plot and a ROC curve. Do the same comparisons after post-processing the results with Prime MM-GBSA.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.0
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    KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 3.7.1, 4.1.0

    knime
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    KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.0

    knime
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    Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Versions 19.4.7, 20.1.9

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    schroedinger
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