An expanded benchmark for antibody-antigen docking and affinity prediction reveals insights into antibody recognition determinants.

ABSTRACT: Accurate predictive modeling of antibody-antigen complex structures and structure-based antibody design remain major challenges in computational biology, with implications for biotherapeutics, immunity, and vaccines. Through a systematic search for high-resolution structures of antibody-antigen complexes and unbound antibody and antigen structures, in conjunction with identification of experimentally determined binding affinities, we have assembled a non-redundant set of test cases for antibody-antigen docking and affinity prediction. This benchmark more than doubles the number of antibody-antigen complexes and corresponding affinities available in our previous benchmarks, providing an unprecedented view of the determinants of antibody recognition and insights into molecular flexibility. I

SUBMITTER: Guest JD 

PROVIDER: S-EPMC8178184 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature