ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(09)>> 826-832     doi: 10.3866/PKU.WHXB19980912         中文摘要
Estimating Binding Affinities for Enzyme-Ligand Complexes
Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi
Institute of Physical Chemistry,Peking University,Beijing 100871
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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.

Keywords: Drug design   Enzyme-ligand complex   Binding affinity   Structure-bsed quantitative structure-activity relationship  
Received: 1997-12-24 Accepted: 1998-04-20 Publication Date (Web): 1998-09-15
Corresponding Authors: Wang Ren-Xiao Email:

Cite this article: Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi. Estimating Binding Affinities for Enzyme-Ligand Complexes[J]. Acta Phys. -Chim. Sin., 1998,14 (09): 826-832.    doi: 10.3866/PKU.WHXB19980912
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