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Scoring functions for docking

In the fields of computational chemistry and molecular modelling, scoring functions are mathematical functions used to approximately predict the binding affinity between two molecules after they have been docked. Most commonly one of the molecules is a small organic compound such as a drug and the second is the drug's biological target such as a protein…

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Scoring functions for docking

Nodes45
Edges44
Triples3
Avg. degree1.96
Density0.044444
Components1

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scoring binding functions protein two affinity complex one predict data methods function used molecules target interactions drug intermolecular ligand may

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SubjectPredicateObjectConfidenceSrc
a protein receptorinstance ofMost commonly one of the molecules is a small organic compound such as a drug and the second is the drug's biological target0.80text
X-ray crystallography or solution phase NMR methods or predicted by homology modelling.Ligand active conformationinstance ofProtein structures may be determined by experimental techniques0.80text
GBSA or PBSA.Empiricalinstance ofthe desolvation energies of the ligand and of the protein are sometimes taken into account using implicit solvation methods0.80text

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