The Score service allows to calculate some different docking scores of ligand-receptor complexes that can be submitted as a whole file containing both interaction partners or as two separated files. The calculation phase is provided by VEGA and consists in the evaluation of the following scores/energies:
- Broto
Hydrophobic interaction calculated using the Broto's and Moreau's atomic constants.
- Broto square distance
Hydrophobic interaction in which the distance between interacting atom pairs is considered as square value.
- Broto cube distance
Hydrophobic interaction in which the distance between interacting atom pairs is considered as cube value.
- Broto Fermi's equation
Hydrophobic interaction in which the distance is evaluated by the Fermi's equation.
- CHARMM 22 R6-R12
R6-R12 non-bond interaction evaluated by CHARMM 22 force field.
- CHARMM 36 R6-R12
R6-R12 non-bond interaction evaluated by CHARMM 36 force field.
- CVFF R6-R12
R6-R12 non-bond interaction evaluated by CVFF force field.
- Electrostatic
Electrostatic interaction.
- Electrostatic distance dependent
Distance-dependent electrostatic interaction.
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