The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

  title={The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure},
  author={Hans-Joachim B{\"o}hm},
  journal={Journal of Computer-Aided Molecular Design},
  • H. Böhm
  • Published 1 June 1994
  • Chemistry, Biology
  • Journal of Computer-Aided Molecular Design
SummaryA new simple empirical function has been developed that estimates the free energy of binding for a given protein-ligand complex of known 3D structure. The function takes into account hydrogen bonds, ionic interactions, the lipophilic protein-ligand contact surface and the number of rotatable bonds in the ligand. The dataset for the calibration of the function consists of 45 protein-ligand complexes. The new energy function reproduces the binding constants (ranging from 2.5·10-2 to 4·10… 

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