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In the fields of computational chemistry and molecular modelling, scoring functions are fast approximate mathematical methods used to predict the strength of the non-covalent interaction (also referred to as 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 receptor. Scoring functions have also been developed to predict the strength of other types of intermolecular interactions, for example between two proteins or between protein and DNA. == Utility == Scoring functions are widely used in drug discovery and other molecular modelling applications. These include: * Virtual screening of small molecule databases of candidate ligands to identify novel small molecules that bind to a protein target of interest and therefore are useful starting points for drug discovery * De novo design (design "from scratch") of novel small molecules that bind to a protein target * Lead optimization of screening hits to optimize their affinity and selectivity A potentially more reliable but much more computationally demanding alternative to scoring functions are free energy perturbation calculations. 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Scoring functions for docking」の詳細全文を読む スポンサード リンク
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