Molecular Docking
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In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when binding (molecular)|bound to each other to form a stable supramolecular chemistry|complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or dissociation constant#Protein-ligand_binding|binding affinity between two molecules using for example Scoring functions for docking|scoring functions. The associations between biologically relevant molecules such as proteins, nucleic acids, carbohydrates, and lipids play a central role in signal transduction. Furthermore, the relative orientation of the two interacting partners may affect the type of signal produced (e.g., agonist|agonism vs antagonist (pharmacology)|antagonism). Therefore docking is useful for predicting both the strength and type of signal produced. Docking is frequently used to predict the binding orientation of small molecule drug candidates to...
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