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Ligand Preparation

Pharmacelera
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The ligand preparation module enables you to prepare the input file to be used by PharmScreen by minimizing the input structures, generating a set of conformations for each of them or calculating molecule parameters such as partial charges or atomic contributions to LogP.

Node details

Input ports
  1. Type: Table
    Molecule library
    The molecule library to be processed.
Output ports
  1. Type: Table
    Processed molecules
    Table with the read molecules.

Extension

The Ligand Preparation node is part of this extension:

Related workflows & nodes

  1. Pharmacelera_Standard_VS
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the work…
    pharmacelera > Public > Pharmacelera_Standard_VS
  2. Pharmacelera_LigandPreparation_MultiServer
    Workflow to run the molecular parameterization, with PharmScreen, remotely on a variable …
    pharmacelera > Public > Pharmacelera_LigandPreparation_MultiServer
  3. Pharmacelera_VS_ROCcurve
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    pharmacelera > Public > Pharmacelera_VS_ROCcurve
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    pharmacelera > Public > Pharmacelera_VS_ChEMBL_Search