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Workshop: Machine Learning in Structural Biology Workshop

Fast and Accurate Antibody Structure Prediction without Sequence Homologs

Jiaxiang Wu · Fandi Wu · Biaobin Jiang · Wei Liu · Peilin Zhao


Accurate prediction of antibody structures is critical in analyzing the function of antibodies, thus enabling the rational design of antibodies. However, existing antibody structure prediction methods often only formulate backbone atoms and rely on additional tools for side-chain conformation prediction. In this work, we propose a fully end-to-end architecture for simultaneous prediction of backbone and side-chain conformations. Pre-trained language model is adopted for fast structure prediction by avoiding the time-consuming search for sequence homologs. The model firstly predicts monomer structures of each chain, and then refines them into heavy-light chain complexes structure prediction, with enables multi-level supervision for model training. Evaluation results verify the effectiveness of propose method in both antibody and nanobody structure prediction.

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