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Membrane permeability

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Membrane permeability: Calculates an estimated passive membrane permeability for a ligand structure by comparing the energy optimized conformations of that ligand in low and high dielectric. Calculates the amphipilic moment of positively charged molecules. Author: Schrodinger

Component details

Input ports
  1. Type: Table
    Input data table containing molecules in Maestro format
    Maestro format
Output ports
  1. Type: Table
    Permeability properties
    Extracted properties
  2. Type: Table
    Molecules in Maestro format
    Output structures
  3. Type: Table
    Log
    Log file

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.1 Note: Not all extensions may be displayed.
  • Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Version 20.2.58