FreeForm - Ligand Solvation Energies with SZYBKI

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SZYBKI

  • Solution-based/Small Molecule Lead-opt/Ligand Entropy

  • Role-based/Computational Chemist

  • Task-based/Ligand Posing & Analysis

Description

FreeForm - Ligand Solvation Energies with SZYBKI estimates 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 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.

Titles of required parameters (promoted names)

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