Solvated protein-protein docking using Kyte-Doolittle-based water preferences

P.L. Kastritis, K.M. Visscher, A.D.J. van Dijk, A.M.J.J. Bonvin

Research output: Contribution to journalArticleAcademicpeer-review

21 Citations (Scopus)


HADDOCK is one of the few docking programs that can explicitly account for water molecules in the docking process. Its solvated docking protocol starts from hydrated molecules and a fraction of the resulting interfacial waters is subsequently removed in a biased Monte Carlo procedure based on water-mediated contact probabilities. The latter were derived from an analysis of water contact frequencies from high-resolution crystal structures. Here, we introduce a simple water mediated amino acid - amino acid contact probability scale derived from the Kyte-Doolittle hydrophobicity scale and assess its performance on the largest high-resolution dataset developed to date for solvated docking. Both scales yield high-quality docking results. The novel and simple hydrophobicity scale, which should reflect better the physico-chemical principles underlying contact propensities, leads to a performance improvement of around 10% in ranking, cluster quality and water recovery at the interface compared to the statistics-based original solvated docking protocol.
Original languageEnglish
Pages (from-to)510-518
JournalProteins : Structure, Function, and Bioinformatics
Issue number3
Publication statusPublished - 2013


  • ligand docking
  • biomolecular complexes
  • globular-proteins
  • drug design
  • molecules
  • recognition
  • interfaces
  • solvent
  • haddock
  • challenges


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