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W2_ADME_filter

Lipinski's rule of five Drug lead-likeness Molecular filtering ADME TeachOpenCADD
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Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for instance negatively affect a drug's absorption, distribution, metabolism, and excretion (ADME). Therefore, such compounds are usually not included in data sets for virtual screening. In order to remove less drug-like molecules from the EGFR data set, the following steps are conducted: 1.Calculate 1D chemical properties (MW, HBD, HBA, LogP) 2.Filter dataset by Lipinski's rule of five 3.Visualize dataset properties with box plot Author: Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer

Used extensions & nodes

Created with KNIME Analytics Platform version 4.5.1 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 Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
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    RDKit Nodes Feature Trusted extension

    NIBR

    Version 4.5.0

    manuelschwarze
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