FreeForm - Ligand Solvation Energies with SZYBKI

FreeForm - Ligand Solvation Energies with SZYBKI is a tool for estimating the small molecule solvation free energy. The term “Solvation energy” is defined here as the standard free energy of transferring a compound from the gaseous phase into dilute aqueous solution.

The minimal input into FreeForm Solvation Energies is a dataset of molecules in n 1D (SMILES), 2D (SD, mol2) or 3D format.

Output from the FreeForm Solvation Energies floe consists of the electrostatic, hydrophobic and the total solvation energy of the input compounds. The unit of free energy is kcal/mol.

Extra Required Parameters

  • Database Molecules (data_source) : Dataset containing one or more molecules
  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for FreeForm - Ligand Solvation Energies with SZYBKI
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for FreeForm - Ligand Solvation Energies with SZYBKI