The contact score is a simple summation of the number of heavy atom contacts between the ligand and receptor. At the time of construction of the contact scoring grid, the distance threshold defining a contact is set with the contact_cutoff_distance (see Grid). Atom VDW overlaps are penalized by checking the bump filter grid, or with the contact_clash_overlap parameter for the intramolecular score. The amount of penalty is specified with the contact_clash_penalty parameter.
The contact score provides a simple assessment of shape complementarity. It can be useful for evaluating primarily non-polar interactions.
NOTE: The following parameter definitions will use the format below:
parameter_name [default] (value): #description
In some cases, parameters are only needed (questions will only be asked) if the parameter above is enforced. These parameters are indicated below by additional indentation.
Contact Score Parameters
* contact_score_primary [no] (yes, no): #Flag to perform contact scoring as the primary scoring function * contact_score_secondary [no] (yes, no): #Flag to perform contact scoring as the secondary scoring function o contact_score_cutoff_distance [4.5] (float): #The distance threshold defining a contact o contact_score_clash_overlap [0.75] (float): #Contact definition for use with intramolecular scoring o contact_score_clash_penalty  (float): #The penalty for each contact overlap made o contact_score_grid_prefix [grid] (string): #The prefix to the grid files containing the desired contact #grid