Most proteins fulfill their functions through interaction with other proteins. A detailed structural analysis of the interaction between proteins in functional complexes is fundamental for understanding the mechanisms underlying biological processes and for possible biomedical and biotechnological applications.
However, a dramatic disproportion still exists between the number of experimental structures solved for protein complexes and the number of structures available for single proteins. In this scenario, molecular docking, i.e. predicting the structure of a protein complex starting from the two separate components, is the method of choice for investigating the molecular basis of recognition in many functional biological systems. Reliably predicting the three-dimensional structure of protein-protein complexes by molecular docking is nonetheless an open challenge, with one of the critical steps being the scoring, i.e. the ability to discriminate between correct and incorrect solutions within a wide pool of generated models.
In the last 10 years we have developed tools both for the analysis of the interface in biomolecular complexes and for the scoring of protein-protein docking models. Since 2013, our scoring algorithms have been blindly tested in CAPRI (Critical Assessment of PRedicted Interactions) experiments, docking challenges launched worldwide, where they proved to perform competitively with the state-of-the-art methods in the field.
12/03/2021 Romina Oliva (Dipartimento di Scienze e Tecnologie, Università di Napoli “Parthenope”Università Parthenope, Napoli)