Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (09): 826-832.doi: 10.3866/PKU.WHXB19980912

• ARTICLE • Previous Articles     Next Articles

Estimating Binding Affinities for Enzyme-Ligand Complexes

Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi   

  1. Institute of Physical Chemistry,Peking University,Beijing 100871
  • Received:1997-12-24 Revised:1998-04-20 Published:1998-09-15
  • Contact: Wang Ren-Xiao


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 words: Drug design, Enzyme-ligand complex, Binding affinity, Structure-bsed quantitative structure-activity relationship