Inverse folding for antibody sequence design using deep learning

• URL: http://arxiv.org/abs/2310.19513v1
• Date: Mon, 30 Oct 2023 13:12:41 GMT
• Title: Inverse folding for antibody sequence design using deep learning
• Authors: Fr\'ed\'eric A. Dreyer, Daniel Cutting, Constantin Schneider, Henry Kenlay, Charlotte M. Deane
• Abstract summary: We propose a fine-tuned folding inverse model that is specifically optimised for antibody structures. We study the canonical conformations of complementarity-determining regions and find improved encoding of these loops into known clusters.
• Score: 2.8998926117101367
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic protein models on sequence recovery and structure robustness when applied on antibodies, with notable improvement on the hypervariable CDR-H3 loop. We study the canonical conformations of complementarity-determining regions and find improved encoding of these loops into known clusters. Finally, we consider the applications of our model to drug discovery and binder design and evaluate the quality of proposed sequences using physics-based methods.

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