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Citation: Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi. Estimating Binding Affinities for Enzyme-Ligand Complexes[J]. Acta Physico-Chimica Sinica, ;1998, 14(09): 826-832. doi: 10.3866/PKU.WHXB19980912 shu

Estimating Binding Affinities for Enzyme-Ligand Complexes

1.
Institute of Physical Chemistry,Peking University,Beijing 100871

Received Date: 24 December 1997
Available Online: 15 September 1998

A new method is presented to estimate the binding affinity for a given enzyme-ligand complex of known three-dimensional structure. This method, SCORE, uses empirical scoring function to describe the free energy of the binding process, which mainly accounts for enzyme-ligand interaction desolvation, and deformation effect A diverse training set of 66 crystalline complexes was analyzed by regressional statistics to obtained the final model. The model satisfactorily reproduced the dissociation constants of the tranining set with a standard deviation of 0.86 log units. A major innovation of this method is the introduction of atomic binding score This makes it a valuable tool for structure-based quantitative structure-activity relationship studies.
- Drug design,
- Enzyme-ligand complex,
- Binding affinity,
- Structure-bsed quantitative structure-activity relationship
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