ABAG-docking benchmark: a non-redundant structure benchmark dataset for antibody-antigen computational docking.

ABSTRACT: Accurate prediction of antibody-antigen complex structures is pivotal in drug discovery, vaccine design and disease treatment and can facilitate the development of more effective therapies and diagnostics. In this work, we first review the antibody-antigen docking (ABAG-docking) datasets. Then, we present the creation and characterization of a comprehensive benchmark dataset of antibody-antigen complexes. We categorize the dataset based on docking difficulty, interface properties and structural characteristics, to provide a diverse set of cases for rigorous evaluation. Compared with Docking Benchmark 5.5, we have added 112 cases, including 14 single-domain antibody (sdAb) cases and 98 monoclonal antibody (mAb) cases, and also increased the proportion of Difficult cases. Our dataset contain

SUBMITTER: Zhao N 

PROVIDER: S-EPMC10883643 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature