Superposition-free comparison and clustering of antibody binding sites: implications for the prediction of the nature of their antigen

Sci Rep. 2017 Mar 24;7:45053. doi: 10.1038/srep45053.


We describe here a superposition free method for comparing the surfaces of antibody binding sites based on the Zernike moments and show that they can be used to quickly compare and cluster sets of antibodies. The clusters provide information about the nature of the bound antigen that, when combined with a method for predicting the number of direct antibody antigen contacts, allows the discrimination between protein and non-protein binding antibodies with an accuracy of 76%. This is of relevance in several aspects of antibody science, for example to select the framework to be used for a combinatorial antibody library.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antigen-Antibody Complex / chemistry*
  • Antigen-Antibody Complex / immunology
  • Binding Sites
  • Cluster Analysis
  • Haptens / chemistry*
  • Haptens / immunology
  • Humans
  • Molecular Docking Simulation


  • Antigen-Antibody Complex
  • Haptens