Score On-line

Version 2.0

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:

Choose the molecule number that will be considered as ligand:

Ligand number:

Alternatively, put ligand and receptor in separated files:

Pre-processing options:

Assign the Gasteiger-Marsili atom charges

Select one or more scoring functions:

	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.