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Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes.
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docking protein complexes scoring benchmark functions proteins structure may complex modelling structures biological also methods cases interactions used binding configurations
| Subject | Predicate | Object | Confidence | Src |
|---|---|---|---|---|
| Macromolecular docking | is a | computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules | 0.90 | text |
| scoring functions to identify structures that are most likely to occur in nature.The term | instance of | These candidates must be ranked using methods | 0.80 | text |
| CHARMM or AMBER.Phylogenetic desirability of the interacting regions.Clustering coefficients.Information based cues.It is usual to create hybrid scores by combining one or more categories above in a weighted sum whose weights are optimized on cases from the benchmark | instance of | estimated using parameters from molecular mechanics force fields | 0.80 | text |
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