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Pharmacelera_VS_ChEMBL_Search

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Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Database. - To run the workflow fill each option of the Settings node, optionally is possible to perform a customized Virtual Screening changing the parameters on the Ligand Preparation and Virtual Screening nodes.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.2
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

  • KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.1.1, 4.1.2

  • KNIME JSON-Processing Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.2

  • KNIME REST Client Extension Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.1

  • Pharmacelera Extensions Trusted extension

    Pharmacelera

    Version 1.0.0

  • RDKit KNIME integration Trusted extension

    NIBR

    Version 4.0.1

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License (CC-BY-4.0)
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