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Score calculator for molecular docking

 
The input molecule/s must be 3D structure/s with all hydrogens.

Enter the assembly file containing both ligand and receptor structure:

 
Assembly file:  Help
 
Choose the molecule number that will be considered as ligand:
 
Ligand number: 

Alternatively, put ligand and receptor in separated files:
 
Ligand file: Help
   
Receptor file: Help

Pre-processing options:
 
Assign the Gasteiger-Marsili atom charges Help

Select one or more scoring functions: Help
 
MLP Interaction Score (MLPInS) calculated using the Broto's and Moreau's atomic constants.

MLP Interaction Score (MLPInS2) in which the distance between interacting atom pairs is considered as square value.

MLP Interaction Score (MLPInS3) in which the distance between interacting atom pairs is considered as cubic value.
MLP Interaction Score (MLPInSF) in which the distance is evaluated by the Fermi's equation.
R6-R12 non-bond interaction evaluated by CHARMM 22 force field.
R6-R12 non-bond interaction evaluated by CHARMM 36 force field.
R6-R12 non-bond interaction evaluated by CVFF force field.
Electrostatic interaction.
Distance-dependent electrostatic interaction.

 

  

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2004-2017, Alessandro Pedretti & Giulio Vistoli