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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (09): 826-832    DOI: 10.3866/PKU.WHXB19980912
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.

Key wordsDrug design      Enzyme-ligand complex      Binding affinity      Structure-bsed quantitative structure-activity relationship     
Received: 24 December 1997      Published: 15 September 1998
Corresponding Authors: Wang Ren-Xiao   
Cite this article:

Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi. Estimating Binding Affinities for Enzyme-Ligand Complexes. Acta Physico-Chimica Sinica, 1998, 14(09): 826-832.

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