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Docking (molecular)

In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for…

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Overview

Definition of problem

Docking approaches

Mechanics of docking

Docking assessment

Applications

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Map overview Semantic statistics

Docking (molecular)

Nodes68
Edges67
Triples9
Avg. degree1.97
Density0.029412
Components1

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Important terminology

docking ligand protein binding molecular scoring may used molecules conformations number methods ligands receptor energy pose using large one orientation

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
proteinsinstance ofscoring functions.The associations between biologically relevant molecules0.80text
peptidesinstance ofscoring functions.The associations between biologically relevant molecules0.80text
nucleic acidsinstance ofscoring functions.The associations between biologically relevant molecules0.80text
carbohydratesinstance ofscoring functions.The associations between biologically relevant molecules0.80text
and lipids play a central role in signal transductioninstance ofscoring functions.The associations between biologically relevant molecules0.80text
translationsinstance ofThe moves incorporate rigid body transformations0.80text
rotationsinstance ofThe moves incorporate rigid body transformations0.80text
as well as internal changes to the ligand's structure including torsion angle rotationsinstance ofThe moves incorporate rigid body transformations0.80text
Generalized Born or Poisson-Boltzmann methodsinstance ofmore accurate but computationally more intensive techniques0.80text

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