DOE OSTI · 3366574
Artificial intelligence methods for protein structure and interaction prediction: Recent advances and challenges
Abstract
Recent advances in artificial intelligence have introduced novel methods for high-accuracy prediction of protein tertiary structures, protein complex structures, and interactions between proteins and other biomolecules, such as small molecules and nucleic acids. Such advancements are accelerating biomedical research and the development of new protein design and bioengineering methods among many other important biotechnology applications. Here, in this review, we outline the recent advances in protein-centric biomolecular structure and interaction prediction, highlight some major challenges in the field, and discuss potential directions to address them.
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Morehead, Alex [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)], Liu, Jian [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)], Neupane, Pawan [Univ. of Missouri, Columbia, MO (United States)], Cheng, Jianlin [Univ. of Missouri, Columbia, MO (United States)] (ORCID:0000000303052853). 2026-03-16. Artificial intelligence methods for protein structure and interaction prediction: Recent advances and challenges. https://doi.org/10.1016/j.sbi.2026.103247
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