Estimating Absolute Protein-Protein Binding Free Energies by a Super Learner Model.

ABSTRACT: Protein-protein binding is central to most biochemical processes of all living beings. Its importance underlies mechanisms ranging from cell interactions to metabolic control, but also to ex vivo biotechnology, such as the development of therapeutic monoclonal antibodies, the engineering of enzymes for industrial biocatalysis, the development of biosensors for disease detection, and the assembly of artificial protein complexes for drug screening. Therefore, predicting the strength of their association allows for understanding the molecular mechanisms and ultimately controlling them. We devised a machine learning ensemble model that uses Rosetta-based quantities to predict binding free energies of protein-protein complexes with accuracy rivaling both computationally demanding methods

SUBMITTER: Chaves EJF 

PROVIDER: S-EPMC11898044 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature