Drug Design Laboratory
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Dipartimento di Scienze Farmaceutiche
Università degli Studi di Milano
Via Luigi Mangiagalli, 25
I-20133 Milano - Italy


 

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Score - the new on-line service
January 18, 2010

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.

Click here to try the new on-line service