Difference between revisions of "Scoring Functions"
From Rizzo_Lab
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==Grid-Based Score== | ==Grid-Based Score== | ||
DOCK needs a fast scoring function to evaluate poses rapidly during growth. The energy grid is used for this. The grid stores the non-bonded Molecular Mechanics Potential of the receptor at each grid point. | DOCK needs a fast scoring function to evaluate poses rapidly during growth. The energy grid is used for this. The grid stores the non-bonded Molecular Mechanics Potential of the receptor at each grid point. | ||
| − | [[Image:Mm-equation.png|450px| | + | [[Image:Mm-equation.png|450px|center]] |
Grid can be called under descriptor score but it is suggested to not mix grid-based and cartesian space as that will dramatically increase computing time. | Grid can be called under descriptor score but it is suggested to not mix grid-based and cartesian space as that will dramatically increase computing time. | ||
Revision as of 12:03, 14 April 2020
DOCK uses several types of scoring functions to discriminate among orientations and molecules. Scoring is requested using the score_molecules parameter.
Grid-Based Score
DOCK needs a fast scoring function to evaluate poses rapidly during growth. The energy grid is used for this. The grid stores the non-bonded Molecular Mechanics Potential of the receptor at each grid point.
Grid can be called under descriptor score but it is suggested to not mix grid-based and cartesian space as that will dramatically increase computing time.
