Rescoring ensembles of protein-protein docking poses using consensus approaches

Guillaume Launay (1) , Masahito Ohue (2) , Julia Prieto Santero , Yuri Matsuzaki (2) , Cécile Hilpert (3) , Nobuyuki Uchikoga (2) , Takanori Hayashi , Juliette Martin (1)

1 MMSB - Microbiologie moléculaire et biochimie structurale / Molecular Microbiology and Structural Biochemistry
2 TITECH - Tokyo Institute of Technology [Tokyo]
3 LMGE - Laboratoire Microorganismes : Génome et Environnement

Scoring is a challenging step in protein-protein docking, where typically thousands of solutions are generated. Successful scoring is more often based on physicochemical evaluation of the generated interfaces and/or statistical potentials that reproduce known interface properties. Another route is offered by consensus-based rescoring, where the set of solutions is used to build statistics in order to identify recurrent solutions. We explore several ways to perform consensus-based rescoring on the ZDOCK decoy set for Benchmark 4. We show that the information of the interface size is critical for successful rescoring. We combine consensus-based rescoring with the ZDOCK native scoring function and show that this improves the initial results.

Scoring is a challenging step in protein-protein docking, where typically thousands of solutions are generated. Successful scoring is more often based on physicochemical evaluation of the generated interfaces and/or statistical potentials that reproduce known interface properties. Another route is offered by consensus-based rescoring, where the set of solutions is used to build statistics in order to identify recurrent solutions. We explore several ways to perform consensus-based rescoring on the ZDOCK decoy set for Benchmark 4. We show that the information of the interface size is critical for successful rescoring. We combine consensus-based rescoring with the ZDOCK native scoring function and show that this improves the initial results.

Domaines: Bio-Informatique, Biologie Systémique [q-bio.QM]

Guillaume Launay, Masahito Ohue, Julia Prieto Santero, Yuri Matsuzaki, Cécile Hilpert, et al.. Rescoring ensembles of protein-protein docking poses using consensus approaches. 2020. ⟨hal-02873713⟩