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)