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NodeNode / Manipulator

Ligand Preparation

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

Related workflows & nodes

  1. Pharmacelera_VS_ROCcurve
    Workflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen. - To run the workflow fill each optio…
    pharmacelera > Public > Pharmacelera_VS_ROCcurve
  2. Pharmacelera_Standard_VS
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the workflow fill each option of the S…
    pharmacelera > Public > Pharmacelera_Standard_VS
  3. Pharmacelera_VS_ChEMBL_Search
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Data…
    pharmacelera > Public > Pharmacelera_VS_ChEMBL_Search
  4. Pharmacelera_LigandPreparation_MultiServer
    Workflow to run the molecular parameterization, with PharmScreen, remotely on a variable number of machines. - To run t…
    pharmacelera > Public > Pharmacelera_LigandPreparation_MultiServer