PROTEIN DOCKING ALGORITHMS - SIMULATING MOLECULAR RECOGNITION

Docking algorithms simulate protein-protein association in molecular assemblies such as protease-inhibitor or antigen-antibody complexes by reconstituting the complexes from their component molecules. They not only efficiently retrieve native structures but also select a number of non-native structures with structural and physicochemical features that were assumed to be unique to the native complexes. Some of these 'false positives' may deserve further examination in experimental studies of protein-protein recognition.