AbSet: A Standardized Data Set of Antibody Structures for Machine Learning Applications.

ABSTRACT: Machine learning algorithms have played a fundamental role in the development of therapeutic antibodies by being trained on data sets of sequences and/or structures. However, structural data sets remain limited, especially those that include antibody-antigen complexes. Additionally, many of the available structures are not standardized, and antibody-specific databases often do not provide molecular descriptors that could enhance ML models. To address this gap, we introduce AbSet, a curated dataset comprising over 800,000 antibody structures and corresponding molecular descriptors, including both experimentally determined and in silico-generated antibody-antigen complexes. We systematically retrieved antibody structures from the Protein Data Bank (PDB), applied rigorous standardization prot

SUBMITTER: Almeida DS 

PROVIDER: S-EPMC12117563 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature