Flexible docking of peptides to proteins using CABS-dock

Protein Sci. 2020 Jan;29(1):211-222. doi: 10.1002/pro.3771. Epub 2019 Nov 11.


Molecular docking of peptides to proteins can be a useful tool in the exploration of the possible peptide binding sites and poses. CABS-dock is a method for protein-peptide docking that features significant conformational flexibility of both the peptide and the protein molecules during the peptide search for a binding site. The CABS-dock has been made available as a web server and a standalone package. The web server is an easy to use tool with a simple web interface. The standalone package is a command-line program dedicated to professional users. It offers a number of advanced features, analysis tools and support for large-sized systems. In this article, we outline the current status of the CABS-dock method, its recent developments, applications, and challenges ahead.

Keywords: molecular modeling; peptide drugs; peptide therapeutics; protein-peptide complex; protein-peptide interactions; structure prediction.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Computational Biology / methods*
  • Models, Molecular
  • Molecular Docking Simulation
  • Peptides / chemistry*
  • Peptides / metabolism
  • Protein Binding
  • Protein Conformation
  • Proteins / chemistry*
  • Proteins / metabolism
  • Software
  • User-Computer Interface
  • Web Browser


  • Peptides
  • Proteins