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Evotec_StructureBasedVirtualScreening_Calibration

Decoy Sbvs Calibration Docking Virtual screening
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Emilie Pihan profile image

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Workflow for Structure-based Virtual Screening calibration There are two main parts 1) decoy generation 2) docking evaluation using ROC curves and RMSD calculations [Requires : RDKit, ChemAxon, Gold, MOE]

Used extensions & nodes

Created with KNIME Analytics Platform version 4.2.4
  • BioSolveIT Interfaces Unknown extension

    This is an unpublished or unknown extension.

    BioSolveIT GmbH

    Version 2.17.1

  • ChemAxon/Infocom JChem Extensions Feature Trusted extension

    Infocom Corporation

    Version 4.0.0

    infocom
  • Erlwood Knime Open Source Core Trusted extension

    Erlwood

    Version 4.0.0

    erlwood_cheminf
  • Indigo KNIME integration

    EPAM Systems, Inc.

    Version 2.0.0

    epam-lsop
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.1

    knime
  • KNIME Data Generation Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.0

    knime
  • KNIME File Handling Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.1

    knime
  • KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.0

    knime
  • KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.2.2

    knime
  • MOE Extensions for KNIME Trusted extension

    Chemical Computing Group ULC.

    Version 2.4.2

    guido_kirsten
  • RDKit KNIME integration Trusted extension

    NIBR

    Version 4.2.0

    manuelschwarze
  • RI_Nodes_features Unknown extension

    This is an unpublished or unknown extension.

    Version 1.1.0

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