The targets of CAPRI rounds 20-27

Proteins. 2013 Dec;81(12):2075-81. doi: 10.1002/prot.24375.

Abstract

Eight CAPRI prediction rounds with a total of 15 targets were held in the years 2010-2012. Only five of the targets were protein assemblies comparable with those of earlier CAPRI rounds. In one target, the solvent positions at the interface had to be predicted; another was a protein-polysaccharide complex. The remainders were designed complexes issued from protein engineering experiments, and the prediction concerned either their structure or the binding affinity of the designed ligand. Affinity prediction was a new experiment in CAPRI, and a challenge for its participants. It pushed the community into developing novel procedures and score functions that will improve the performance of docking methods, help designing binders, and yield better structure-based estimates of the binding free energy of natural assemblies.

Keywords: community-wide experiment; interface water binding affinity prediction; protein-polysaccharide interaction; protein-protein interaction.

MeSH terms

  • Computational Biology
  • Humans
  • Ligands
  • Molecular Docking Simulation*
  • Polysaccharides / chemistry*
  • Protein Binding
  • Protein Conformation
  • Protein Interaction Mapping*
  • Proteins / chemistry*
  • Software
  • Water / chemistry*

Substances

  • Ligands
  • Polysaccharides
  • Proteins
  • Water